2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C31H34ClN7O6S — CID 87771661

IUPAC2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccc(OCc6ccccc6)cc45)nc(Cl)nc32)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C31H34ClN7O6S/c32-31-37-27(34-10-8-18-13-35-22-7-6-19(12-20(18)22)44-14-17-4-2-1-3-5-17)24-28(38-31)39(16-36-24)29-26(41)25(40)23(45-29)15-46-11-9-21(33)30(42)43/h1-7,12-13,16,21,23,25-26,29,35,40-41H,8-11,14-15,33H2,(H,42,43)(H,34,37,38)/t21?,23-,25+,26-,29-/m1/s1
InChIKeyALYHCVQIQWDIOC-RAORGZNESA-N
MW668.18 g/mol
LogP3.35
Rot. Bonds14

About 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 87771661) has the molecular formula C31H34ClN7O6S and a molecular weight of 668.18 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID87771661
Molecular FormulaC31H34ClN7O6S
Molecular Weight668.18 g/mol
Exact Mass667.20
IUPAC Name2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccc(OCc6ccccc6)cc45)nc(Cl)nc32)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C31H34ClN7O6S/c32-31-37-27(34-10-8-18-13-35-22-7-6-19(12-20(18)22)44-14-17-4-2-1-3-5-17)24-28(38-31)39(16-36-24)29-26(41)25(40)23(45-29)15-46-11-9-21(33)30(42)43/h1-7,12-13,16,21,23,25-26,29,35,40-41H,8-11,14-15,33H2,(H,42,43)(H,34,37,38)/t21?,23-,25+,26-,29-/m1/s1
InChIKeyALYHCVQIQWDIOC-RAORGZNESA-N
XLogP3.35
TPSA193.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.18
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid with MolForge

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Related Compounds

2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 24947951
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771428
(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
CID 10918310
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
CID 11146786
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 24832765
(2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 101469168
2-amino-4-[[(2S,3S,4R,5R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 24947763
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]-4-methoxyquinoline-2-carboxamide
CID 11735137
2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 69295593
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036665
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 87771661) is 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccc(OCc6ccccc6)cc45)nc(Cl)nc32)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is ALYHCVQIQWDIOC-RAORGZNESA-N. The full InChI is InChI=1S/C31H34ClN7O6S/c32-31-37-27(34-10-8-18-13-35-22-7-6-19(12-20(18)22)44-14-17-4-2-1-3-5-17)24-28(38-31)39(16-36-24)29-26(41)25(40)23(45-29)15-46-11-9-21(33)30(42)43/h1-7,12-13,16,21,23,25-26,29,35,40-41H,8-11,14-15,33H2,(H,42,43)(H,34,37,38)/t21?,23-,25+,26-,29-/m1/s1.
What are the key properties of 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 668.18 g/mol, XLogP of 3.35, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 87771661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).