(3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol

C15H25N7O5 — CID 176999241

IUPAC(3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol
SMILESCO.C[C@@H](O)C(N)C(=O)NC1CO[C@H](Nc2ncnc3nc[nH]c23)C(O)C1
InChIInChI=1S/C14H21N7O4.CH4O/c1-6(22)9(15)13(24)20-7-2-8(23)14(25-3-7)21-12-10-11(17-4-16-10)18-5-19-12;1-2/h4-9,14,22-23H,2-3,15H2,1H3,(H,20,24)(H2,16,17,18,19,21);2H,1H3/t6-,7?,8?,9?,14+;/m1./s1
InChIKeyOEEHROAXTHBIJJ-MJFCMMLOSA-N
MW383.41 g/mol
LogP-2.33
Rot. Bonds5

About (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol

(3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol (PubChem CID 176999241) has the molecular formula C15H25N7O5 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol.

Molecular Properties

Compound Name(3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol
PubChem CID176999241
Molecular FormulaC15H25N7O5
Molecular Weight383.41 g/mol
Exact Mass383.19
IUPAC Name(3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol
SMILESCO.C[C@@H](O)C(N)C(=O)NC1CO[C@H](Nc2ncnc3nc[nH]c23)C(O)C1
InChIInChI=1S/C14H21N7O4.CH4O/c1-6(22)9(15)13(24)20-7-2-8(23)14(25-3-7)21-12-10-11(17-4-16-10)18-5-19-12;1-2/h4-9,14,22-23H,2-3,15H2,1H3,(H,20,24)(H2,16,17,18,19,21);2H,1H3/t6-,7?,8?,9?,14+;/m1./s1
InChIKeyOEEHROAXTHBIJJ-MJFCMMLOSA-N
XLogP-2.33
TPSA191.53 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 5-2.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide
CID 176998983
(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide
CID 176999426
(3R)-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-1-methylpyrrolidine-3-carboxamide
CID 176999627
N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid
CID 90906932
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-(8-azabicyclo[3.2.1]octan-3-yl)-7H-purin-6-amine
CID 61233310
N,N-dimethyl-1-[(3S,4R)-4-(7H-purin-6-ylamino)oxolan-3-yl]methanesulfonamide
CID 135102830
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
N-piperidin-4-yl-7H-purin-6-amine
CID 24689570

Frequently Asked Questions

What is the IUPAC name of (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol?
The IUPAC name of (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol (CID 176999241) is (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol.
What is the SMILES notation for (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol?
The canonical SMILES for (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol is CO.C[C@@H](O)C(N)C(=O)NC1CO[C@H](Nc2ncnc3nc[nH]c23)C(O)C1.
What is the InChIKey of (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol?
The InChIKey is OEEHROAXTHBIJJ-MJFCMMLOSA-N. The full InChI is InChI=1S/C14H21N7O4.CH4O/c1-6(22)9(15)13(24)20-7-2-8(23)14(25-3-7)21-12-10-11(17-4-16-10)18-5-19-12;1-2/h4-9,14,22-23H,2-3,15H2,1H3,(H,20,24)(H2,16,17,18,19,21);2H,1H3/t6-,7?,8?,9?,14+;/m1./s1.
What are the key properties of (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol?
(3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol has a molecular weight of 383.41 g/mol, XLogP of -2.33, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-amino-3-hydroxy-N-[(6S)-5-hydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide;methanol is sourced from PubChem (CID 176999241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).