(6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

C10H16N6O2 — CID 166958829

IUPAC(6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESCC(N=O)[C@H](C)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C10H16N6O2/c1-4(5(2)16-18)6-3-12-8-7(13-6)9(17)15-10(11)14-8/h4-6,13H,3H2,1-2H3,(H4,11,12,14,15,17)/t4-,5?,6+/m0/s1
InChIKeyJVXSIMGQUBCZCG-NOWQFEBASA-N
MW252.28 g/mol
LogP0.35
Rot. Bonds3

About (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

(6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (PubChem CID 166958829) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
PubChem CID166958829
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name(6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESCC(N=O)[C@H](C)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C10H16N6O2/c1-4(5(2)16-18)6-3-12-8-7(13-6)9(17)15-10(11)14-8/h4-6,13H,3H2,1-2H3,(H4,11,12,14,15,17)/t4-,5?,6+/m0/s1
InChIKeyJVXSIMGQUBCZCG-NOWQFEBASA-N
XLogP0.35
TPSA125.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The IUPAC name of (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (CID 166958829) is (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The canonical SMILES for (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is CC(N=O)[C@H](C)[C@H]1CNc2nc(N)[nH]c(=O)c2N1.
What is the InChIKey of (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The InChIKey is JVXSIMGQUBCZCG-NOWQFEBASA-N. The full InChI is InChI=1S/C10H16N6O2/c1-4(5(2)16-18)6-3-12-8-7(13-6)9(17)15-10(11)14-8/h4-6,13H,3H2,1-2H3,(H4,11,12,14,15,17)/t4-,5?,6+/m0/s1.
What are the key properties of (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
(6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one has a molecular weight of 252.28 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[(2R)-3-nitrosobutan-2-yl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is sourced from PubChem (CID 166958829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).