(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C27H29N7O6S — CID 87889129

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN=S(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H29N7O6S/c1-2-28-26(37)23-21(35)22(36)27(40-23)34-15-30-20-24(32-19(33-25(20)34)14-31-41(38)39)29-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,21-23,27,35-36H,2,13-14H2,1H3,(H,28,37)(H,29,32,33)/t21-,22+,23-,27+/m0/s1
InChIKeyPXHLHRRESXOZNN-NBCVKUGOSA-N
MW579.64 g/mol
LogP1.39
Rot. Bonds10

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 87889129) has the molecular formula C27H29N7O6S and a molecular weight of 579.64 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID87889129
Molecular FormulaC27H29N7O6S
Molecular Weight579.64 g/mol
Exact Mass579.19
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN=S(=O)=O)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H29N7O6S/c1-2-28-26(37)23-21(35)22(36)27(40-23)34-15-30-20-24(32-19(33-25(20)34)14-31-41(38)39)29-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,21-23,27,35-36H,2,13-14H2,1H3,(H,28,37)(H,29,32,33)/t21-,22+,23-,27+/m0/s1
InChIKeyPXHLHRRESXOZNN-NBCVKUGOSA-N
XLogP1.39
TPSA180.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

5-[6-(2,2-diphenylethylamino)-2-[[(4-phenylphenyl)sulfonylamino]methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 18427380
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-pyrrolidin-1-ylpurine-2-carboxamide
CID 18345894
CID 87932722
CID 87932722
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(propan-2-ylamino)propyl]purine-2-carboxamide
CID 10211404
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 10211725
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide
CID 10122494

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 87889129) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CN=S(=O)=O)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is PXHLHRRESXOZNN-NBCVKUGOSA-N. The full InChI is InChI=1S/C27H29N7O6S/c1-2-28-26(37)23-21(35)22(36)27(40-23)34-15-30-20-24(32-19(33-25(20)34)14-31-41(38)39)29-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,21-23,27,35-36H,2,13-14H2,1H3,(H,28,37)(H,29,32,33)/t21-,22+,23-,27+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 87889129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).