(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C20H33N9O7S — CID 71042796

IUPAC(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H33N9O7S/c1-22-18(33)15-13(31)14(32)19(36-15)29-10-25-12-16(21)27-20(28-17(12)29)24-9-8-23-11(30)6-4-3-5-7-26-37(2,34)35/h10,13-15,19,26,31-32H,3-9H2,1-2H3,(H,22,33)(H,23,30)(H3,21,24,27,28)/t13-,14+,15-,19+/m0/s1
InChIKeyUCHVQEUGSBDJLD-QCUYGVNKSA-N
MW543.61 g/mol
LogP-2.59
Rot. Bonds13

About (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 71042796) has the molecular formula C20H33N9O7S and a molecular weight of 543.61 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID71042796
Molecular FormulaC20H33N9O7S
Molecular Weight543.61 g/mol
Exact Mass543.22
IUPAC Name(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H33N9O7S/c1-22-18(33)15-13(31)14(32)19(36-15)29-10-25-12-16(21)27-20(28-17(12)29)24-9-8-23-11(30)6-4-3-5-7-26-37(2,34)35/h10,13-15,19,26,31-32H,3-9H2,1-2H3,(H,22,33)(H,23,30)(H3,21,24,27,28)/t13-,14+,15-,19+/m0/s1
InChIKeyUCHVQEUGSBDJLD-QCUYGVNKSA-N
XLogP-2.59
TPSA235.71 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 5-2.59
H-Bond Donors ≤ 57
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-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-amino-2-[2-(7-methylsulfonylheptanoylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 157295323
(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
(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
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
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10503646
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (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) is (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCNC(=O)CCCCCNS(C)(=O)=O)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is UCHVQEUGSBDJLD-QCUYGVNKSA-N. The full InChI is InChI=1S/C20H33N9O7S/c1-22-18(33)15-13(31)14(32)19(36-15)29-10-25-12-16(21)27-20(28-17(12)29)24-9-8-23-11(30)6-4-3-5-7-26-37(2,34)35/h10,13-15,19,26,31-32H,3-9H2,1-2H3,(H,22,33)(H,23,30)(H3,21,24,27,28)/t13-,14+,15-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-amino-2-[2-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 543.61 g/mol, XLogP of -2.59, 13 rotatable bonds, 7 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-[6-(methanesulfonamido)hexanoylamino]ethylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 71042796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).