(2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid

C12H17N5O3 — CID 137098072

IUPAC(2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc2c(cnn2C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N5O3/c1-4-6(2)8(11(19)20)14-12-15-9-7(10(18)16-12)5-13-17(9)3/h5-6,8H,4H2,1-3H3,(H,19,20)(H2,14,15,16,18)/t6-,8-/m0/s1
InChIKeyXCQWDOCSCNEWIX-XPUUQOCRSA-N
MW279.30 g/mol
LogP0.57
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid (PubChem CID 137098072) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid
PubChem CID137098072
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name(2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc2c(cnn2C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N5O3/c1-4-6(2)8(11(19)20)14-12-15-9-7(10(18)16-12)5-13-17(9)3/h5-6,8H,4H2,1-3H3,(H,19,20)(H2,14,15,16,18)/t6-,8-/m0/s1
InChIKeyXCQWDOCSCNEWIX-XPUUQOCRSA-N
XLogP0.57
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid with MolForge

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Related Compounds

2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]hexanoic acid
CID 137061321
1-methyl-6-[2-(pentan-3-ylamino)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136551865
4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-5-phenylpentanoic acid
CID 137168809
6-[[1-(hydroxymethyl)cyclopentyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138042244
(2S)-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N,3-dimethylbutanamide
CID 138044160
6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135993692
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
1-methyl-N-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)cyclopent-2-ene-1-carboxamide
CID 138051307
6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269912
1-tert-butyl-6-[(2-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755
1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262946
1-methyl-6-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135455617

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid (CID 137098072) is (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid is CC[C@H](C)[C@H](Nc1nc2c(cnn2C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid?
The InChIKey is XCQWDOCSCNEWIX-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-4-6(2)8(11(19)20)14-12-15-9-7(10(18)16-12)5-13-17(9)3/h5-6,8H,4H2,1-3H3,(H,19,20)(H2,14,15,16,18)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]pentanoic acid is sourced from PubChem (CID 137098072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).