6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide

C16H25N7O7S — CID 157022082

IUPAC6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide
SMILESCSC1=NC(N)(C(=O)NC(=O)[C@@H](N)[C@@H](C)O)C2=NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C16H25N7O7S/c1-5(25)7(17)12(28)21-14(29)16(18)10-11(20-15(22-16)31-2)23(4-19-10)13-9(27)8(26)6(3-24)30-13/h5-9,13,24-27H,3-4,17-18H2,1-2H3,(H,21,28,29)/t5-,6-,7+,8-,9-,13-,16?/m1/s1
InChIKeyAGKLPHPLKAZVEL-MSUVBGPFSA-N
MW459.49 g/mol
LogP-4.72
Rot. Bonds5

About 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide

6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide (PubChem CID 157022082) has the molecular formula C16H25N7O7S and a molecular weight of 459.49 g/mol. Its IUPAC name is 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide
PubChem CID157022082
Molecular FormulaC16H25N7O7S
Molecular Weight459.49 g/mol
Exact Mass459.15
IUPAC Name6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide
SMILESCSC1=NC(N)(C(=O)NC(=O)[C@@H](N)[C@@H](C)O)C2=NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C16H25N7O7S/c1-5(25)7(17)12(28)21-14(29)16(18)10-11(20-15(22-16)31-2)23(4-19-10)13-9(27)8(26)6(3-24)30-13/h5-9,13,24-27H,3-4,17-18H2,1-2H3,(H,21,28,29)/t5-,6-,7+,8-,9-,13-,16?/m1/s1
InChIKeyAGKLPHPLKAZVEL-MSUVBGPFSA-N
XLogP-4.72
TPSA228.68 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.49
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1,8-dihydropurin-6-one
CID 66587063
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
CID 89486880
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
(2S,3R)-2-amino-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoyl]-3-hydroxybutanamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 158483885
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72780510
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide?
The IUPAC name of 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide (CID 157022082) is 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide.
What is the SMILES notation for 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide?
The canonical SMILES for 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide is CSC1=NC(N)(C(=O)NC(=O)[C@@H](N)[C@@H](C)O)C2=NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1.
What is the InChIKey of 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide?
The InChIKey is AGKLPHPLKAZVEL-MSUVBGPFSA-N. The full InChI is InChI=1S/C16H25N7O7S/c1-5(25)7(17)12(28)21-14(29)16(18)10-11(20-15(22-16)31-2)23(4-19-10)13-9(27)8(26)6(3-24)30-13/h5-9,13,24-27H,3-4,17-18H2,1-2H3,(H,21,28,29)/t5-,6-,7+,8-,9-,13-,16?/m1/s1.
What are the key properties of 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide?
6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide has a molecular weight of 459.49 g/mol, XLogP of -4.72, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-8H-purine-6-carboxamide is sourced from PubChem (CID 157022082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).