(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol

C19H22N5O6PS — CID 154983793

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESCc1cccc(C2COP(=S)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c1
InChIInChI=1S/C19H22N5O6PS/c1-10-3-2-4-11(5-10)12-6-27-31(32,30-12)28-7-13-15(25)16(26)19(29-13)24-9-23-14-17(20)21-8-22-18(14)24/h2-5,8-9,12-13,15-16,19,25-26H,6-7H2,1H3,(H2,20,21,22)/t12?,13-,15-,16-,19-,31?/m1/s1
InChIKeyOOHHCPPXYPNURI-HUZFPMEBSA-N
MW479.46 g/mol
LogP1.37
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 154983793) has the molecular formula C19H22N5O6PS and a molecular weight of 479.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
PubChem CID154983793
Molecular FormulaC19H22N5O6PS
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
SMILESCc1cccc(C2COP(=S)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c1
InChIInChI=1S/C19H22N5O6PS/c1-10-3-2-4-11(5-10)12-6-27-31(32,30-12)28-7-13-15(25)16(26)19(29-13)24-9-23-14-17(20)21-8-22-18(14)24/h2-5,8-9,12-13,15-16,19,25-26H,6-7H2,1H3,(H2,20,21,22)/t12?,13-,15-,16-,19-,31?/m1/s1
InChIKeyOOHHCPPXYPNURI-HUZFPMEBSA-N
XLogP1.37
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(2,5-dichlorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154983802
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-sulfanylidene-4-(2,4,5-trifluorophenyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154637155
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-sulfanylidene-4-(2,3,4,5-tetrafluorophenyl)-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154637151
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-chloro-2,4,5-trifluorophenyl)-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154637177
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol (CID 154983793) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol is Cc1cccc(C2COP(=S)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is OOHHCPPXYPNURI-HUZFPMEBSA-N. The full InChI is InChI=1S/C19H22N5O6PS/c1-10-3-2-4-11(5-10)12-6-27-31(32,30-12)28-7-13-15(25)16(26)19(29-13)24-9-23-14-17(20)21-8-22-18(14)24/h2-5,8-9,12-13,15-16,19,25-26H,6-7H2,1H3,(H2,20,21,22)/t12?,13-,15-,16-,19-,31?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 479.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 154983793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).