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

C15H23N7O5 — CID 176998983

IUPAC(2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H]1C[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO
InChIInChI=1S/C15H23N7O5/c1-6(24)10(16)14(26)21-7-2-8(25)15(27-9(7)3-23)22-13-11-12(18-4-17-11)19-5-20-13/h4-10,15,23-25H,2-3,16H2,1H3,(H,21,26)(H2,17,18,19,20,22)/t6-,7-,8+,9+,10+,15+/m1/s1
InChIKeySXHFVHDCEYLEOV-DURYTJOZSA-N
MW381.39 g/mol
LogP-2.57
Rot. Bonds6

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

(2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide (PubChem CID 176998983) has the molecular formula C15H23N7O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide
PubChem CID176998983
Molecular FormulaC15H23N7O5
Molecular Weight381.39 g/mol
Exact Mass381.18
IUPAC Name(2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H]1C[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO
InChIInChI=1S/C15H23N7O5/c1-6(24)10(16)14(26)21-7-2-8(25)15(27-9(7)3-23)22-13-11-12(18-4-17-11)19-5-20-13/h4-10,15,23-25H,2-3,16H2,1H3,(H,21,26)(H2,17,18,19,20,22)/t6-,7-,8+,9+,10+,15+/m1/s1
InChIKeySXHFVHDCEYLEOV-DURYTJOZSA-N
XLogP-2.57
TPSA191.53 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 5-2.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide?
The IUPAC name of (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) is (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide is C[C@@H](O)[C@H](N)C(=O)N[C@@H]1C[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1CO.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide?
The InChIKey is SXHFVHDCEYLEOV-DURYTJOZSA-N. The full InChI is InChI=1S/C15H23N7O5/c1-6(24)10(16)14(26)21-7-2-8(25)15(27-9(7)3-23)22-13-11-12(18-4-17-11)19-5-20-13/h4-10,15,23-25H,2-3,16H2,1H3,(H,21,26)(H2,17,18,19,20,22)/t6-,7-,8+,9+,10+,15+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide?
(2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide has a molecular weight of 381.39 g/mol, XLogP of -2.57, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-N-[(2R,3R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]butanamide is sourced from PubChem (CID 176998983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).