10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one

C21H29N5O4S — CID 164976559

IUPAC10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one
SMILESC#CCCC(=O)CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H29N5O4S/c1-3-4-8-14(27)9-6-5-7-10-22-19-16-20(24-12-23-19)26(13-25-16)21-18(29)17(28)15(30-21)11-31-2/h1,12-13,15,17-18,21,28-29H,4-11H2,2H3,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
InChIKeyDWGSFGDCSCRXJY-QTQZEZTPSA-N
MW447.56 g/mol
LogP1.76
Rot. Bonds12

About 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one

10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one (PubChem CID 164976559) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one.

Molecular Properties

Compound Name10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one
PubChem CID164976559
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one
SMILESC#CCCC(=O)CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H29N5O4S/c1-3-4-8-14(27)9-6-5-7-10-22-19-16-20(24-12-23-19)26(13-25-16)21-18(29)17(28)15(30-21)11-31-2/h1,12-13,15,17-18,21,28-29H,4-11H2,2H3,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
InChIKeyDWGSFGDCSCRXJY-QTQZEZTPSA-N
XLogP1.76
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[9-[(2R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]hexanoic acid
CID 164771340
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
7-[[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-1,1,1-trifluoroheptan-2-one
CID 58332700
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272

Frequently Asked Questions

What is the IUPAC name of 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one?
The IUPAC name of 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one (CID 164976559) is 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one.
What is the SMILES notation for 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one?
The canonical SMILES for 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one is C#CCCC(=O)CCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSC)[C@@H](O)[C@H]1O.
What is the InChIKey of 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one?
The InChIKey is DWGSFGDCSCRXJY-QTQZEZTPSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-3-4-8-14(27)9-6-5-7-10-22-19-16-20(24-12-23-19)26(13-25-16)21-18(29)17(28)15(30-21)11-31-2/h1,12-13,15,17-18,21,28-29H,4-11H2,2H3,(H,22,23,24)/t15-,17-,18-,21-/m1/s1.
What are the key properties of 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one?
10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one has a molecular weight of 447.56 g/mol, XLogP of 1.76, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]purin-6-yl]amino]dec-1-yn-5-one is sourced from PubChem (CID 164976559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).