(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol

C31H36IN7O7S — CID 172576908

IUPAC(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCOc1cc2nc(-c3cccc(I(CO)OC)c3)nc(NCCSC[C@H]3O[C@@H](n4cnc5c(C)ncnc54)[C@H](O)[C@@H]3O)c2cc1OC
InChIInChI=1S/C31H36IN7O7S/c1-17-25-30(35-15-34-17)39(16-36-25)31-27(42)26(41)24(46-31)13-47-9-8-33-29-20-11-22(43-2)23(44-3)12-21(20)37-28(38-29)18-6-5-7-19(10-18)32(14-40)45-4/h5-7,10-12,15-16,24,26-27,31,40-42H,8-9,13-14H2,1-4H3,(H,33,37,38)/t24-,26-,27-,31-/m1/s1
InChIKeyCSVOWJIVLPZZSI-YUGARCTCSA-N
MW777.64 g/mol
LogP3.41
Rot. Bonds13

About (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol (PubChem CID 172576908) has the molecular formula C31H36IN7O7S and a molecular weight of 777.64 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
PubChem CID172576908
Molecular FormulaC31H36IN7O7S
Molecular Weight777.64 g/mol
Exact Mass777.14
IUPAC Name(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCOc1cc2nc(-c3cccc(I(CO)OC)c3)nc(NCCSC[C@H]3O[C@@H](n4cnc5c(C)ncnc54)[C@H](O)[C@@H]3O)c2cc1OC
InChIInChI=1S/C31H36IN7O7S/c1-17-25-30(35-15-34-17)39(16-36-25)31-27(42)26(41)24(46-31)13-47-9-8-33-29-20-11-22(43-2)23(44-3)12-21(20)37-28(38-29)18-6-5-7-19(10-18)32(14-40)45-4/h5-7,10-12,15-16,24,26-27,31,40-42H,8-9,13-14H2,1-4H3,(H,33,37,38)/t24-,26-,27-,31-/m1/s1
InChIKeyCSVOWJIVLPZZSI-YUGARCTCSA-N
XLogP3.41
TPSA179.02 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.64
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]ethyl]-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 172576938
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[(3-pyrimidin-5-ylphenyl)methylamino]ethylsulfanylmethyl]oxolane-3,4-diol
CID 177379621
2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
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
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 159920700

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol (CID 172576908) is (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol is COc1cc2nc(-c3cccc(I(CO)OC)c3)nc(NCCSC[C@H]3O[C@@H](n4cnc5c(C)ncnc54)[C@H](O)[C@@H]3O)c2cc1OC.
What is the InChIKey of (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is CSVOWJIVLPZZSI-YUGARCTCSA-N. The full InChI is InChI=1S/C31H36IN7O7S/c1-17-25-30(35-15-34-17)39(16-36-25)31-27(42)26(41)24(46-31)13-47-9-8-33-29-20-11-22(43-2)23(44-3)12-21(20)37-28(38-29)18-6-5-7-19(10-18)32(14-40)45-4/h5-7,10-12,15-16,24,26-27,31,40-42H,8-9,13-14H2,1-4H3,(H,33,37,38)/t24-,26-,27-,31-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 777.64 g/mol, XLogP of 3.41, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[2-[[2-[3-[hydroxymethyl(methoxy)-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-yl]amino]ethylsulfanylmethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 172576908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).