2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one

C9H13N5O4 — CID 136679454

IUPAC2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one
SMILESNc1nc2c(c(=O)[nH]1)N=[13C]([13C@@H](O)[13C@@H](O)[13CH2]O)[13CH2]N2
InChIInChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m0/s1/i1+1,2+1,3+1,4+1,6+1
InChIKeyYQIFAMYNGGOTFB-BKCBCIQNSA-N
MW260.20 g/mol
LogP-2.44
Rot. Bonds3

About 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one

2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one (PubChem CID 136679454) has the molecular formula C9H13N5O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one
PubChem CID136679454
Molecular FormulaC9H13N5O4
Molecular Weight260.20 g/mol
Exact Mass260.11
IUPAC Name2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one
SMILESNc1nc2c(c(=O)[nH]1)N=[13C]([13C@@H](O)[13C@@H](O)[13CH2]O)[13CH2]N2
InChIInChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m0/s1/i1+1,2+1,3+1,4+1,6+1
InChIKeyYQIFAMYNGGOTFB-BKCBCIQNSA-N
XLogP-2.44
TPSA156.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.20
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one with MolForge

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Related Compounds

2-amino-6-methyl-7,8-dihydro-3H-pteridin-4-one
CID 135420615
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoate
CID 135476773
6-(hydroxymethyl)-2-(iodoamino)-7,8-dihydro-3H-pteridin-4-one
CID 135848410
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
CID 135408877
2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 174459079
4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1-oxopentan-2-yl)benzamide
CID 136628232
N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
CID 137062203
calcium;bis((4S)-4-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate);dihydrate
CID 172854023
(2S)-2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroperoxy-5-oxopentanoic acid
CID 137203325
2-amino-6-(aminomethyl)-5-methyl-3,6,7,8-tetrahydropteridin-4-one
CID 163124560
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
2-amino-6-[(2S)-1,2-dihydroxyhexyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 170057866

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one (CID 136679454) is 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one is Nc1nc2c(c(=O)[nH]1)N=[13C]([13C@@H](O)[13C@@H](O)[13CH2]O)[13CH2]N2.
What is the InChIKey of 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one?
The InChIKey is YQIFAMYNGGOTFB-BKCBCIQNSA-N. The full InChI is InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m0/s1/i1+1,2+1,3+1,4+1,6+1.
What are the key properties of 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one?
2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one has a molecular weight of 260.20 g/mol, XLogP of -2.44, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1R,2S)-1,2,3-trihydroxy(1,2,3-13C3)propyl]-7,8-dihydro-3H-pteridin-4-one is sourced from PubChem (CID 136679454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).