(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

C20H32N8O7S — CID 157295323

IUPAC(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCS(=O)(=O)CCCCCCC(=O)NCCNc1nc(N)c2ncn([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H32N8O7S/c1-36(33,34)9-5-3-2-4-6-11(29)23-7-8-24-20-26-16(21)12-18(27-20)28(10-25-12)19-14(31)13(30)15(35-19)17(22)32/h10,13-15,19,30-31H,2-9H2,1H3,(H2,22,32)(H,23,29)(H3,21,24,26,27)/t13-,14+,15-,19+/m0/s1
InChIKeyMRDLXMCBDUYULM-QCUYGVNKSA-N
MW528.59 g/mol
LogP-1.96
Rot. Bonds13

About (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 157295323) has the molecular formula C20H32N8O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID157295323
Molecular FormulaC20H32N8O7S
Molecular Weight528.59 g/mol
Exact Mass528.21
IUPAC Name(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESCS(=O)(=O)CCCCCCC(=O)NCCNc1nc(N)c2ncn([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H32N8O7S/c1-36(33,34)9-5-3-2-4-6-11(29)23-7-8-24-20-26-16(21)12-18(27-20)28(10-25-12)19-14(31)13(30)15(35-19)17(22)32/h10,13-15,19,30-31H,2-9H2,1H3,(H2,22,32)(H,23,29)(H3,21,24,26,27)/t13-,14+,15-,19+/m0/s1
InChIKeyMRDLXMCBDUYULM-QCUYGVNKSA-N
XLogP-1.96
TPSA237.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carbonyl]-ethylamino]butanoic acid
CID 157124673
(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 71042796
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 71043112
(2S)-4-[(4aS,7R,7aS)-6-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-7-hydroxy-2-methyl-4-oxo-4a,6,7,7a-tetrahydro-2H-furo[2,3-e][1,3]oxazin-3-yl]-2-aminobutanoic acid
CID 71042158
3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
(3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876466
(2R,3R,4S,5R)-2-[6-amino-2-(5-aminopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10690318
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide (CID 157295323) is (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is CS(=O)(=O)CCCCCCC(=O)NCCNc1nc(N)c2ncn([C@@H]3O[C@H](C(N)=O)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is MRDLXMCBDUYULM-QCUYGVNKSA-N. The full InChI is InChI=1S/C20H32N8O7S/c1-36(33,34)9-5-3-2-4-6-11(29)23-7-8-24-20-26-16(21)12-18(27-20)28(10-25-12)19-14(31)13(30)15(35-19)17(22)32/h10,13-15,19,30-31H,2-9H2,1H3,(H2,22,32)(H,23,29)(H3,21,24,26,27)/t13-,14+,15-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 528.59 g/mol, XLogP of -1.96, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 157295323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).