Pyrofolic Acid

CAT: 1596-AR-F10694-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F10694-02Size:25 Units

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CAS Number

223378-69-6

Molecular Formula

C19H17N7O5

Molecular Weight

423.129

API Name

Folic acid

Chemical Information

1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-5-oxopyrrolidine-2-carboxylic acid

CAS Number	223378-69-6
PubChem CID	176479198
IUPAC Name	1-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-5-oxopyrrolidine-2-carboxylic acid
Molecular Formula	C19H17N7O5
Molecular Weight	423.4
XLogP	-0.9
Topological Polar Surface Area	180
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	795

SMILES

C1CC(=O)N(C1C(=O)O)C(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)NC(=N4)N

InChI

InChI=1S/C19H17N7O5/c20-19-24-15-14(16(28)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(29)26-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,30,31)(H3,20,22,24,25,28)

InChIKey

RSHJSRVURFTJKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 223378-69-6

CID: 176479198

Formula: C19H17N7O5

MW: 423.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	423.4
XLogP3	-0.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	423.12911667
Monoisotopic Mass	423.12911667
Topological Polar Surface Area	180 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	795
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Pyrofolic Acid

Chemical Information

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