[2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate

C18H23N6O15P3S2 — CID 88557403

IUPAC[2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate
SMILESCOC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(=S)nc(N)[nH]c32)C1OC(=O)Nc1ccsc1C(C)=O
InChIInChI=1S/C18H23N6O15P3S2/c1-7(25)13-8(3-4-44-13)21-18(26)37-12-11(34-2)9(5-35-41(30,31)39-42(32,33)38-40(27,28)29)36-16(12)24-6-20-10-14(24)22-17(19)23-15(10)43/h3-4,6,9,11-12,16H,5H2,1-2H3,(H,21,26)(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,22,23,43)
InChIKeyBLWAZFFCCCZWCE-UHFFFAOYSA-N
MW720.46 g/mol
LogP2.21
Rot. Bonds12

About [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate

[2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate (PubChem CID 88557403) has the molecular formula C18H23N6O15P3S2 and a molecular weight of 720.46 g/mol. Its IUPAC name is [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate.

Molecular Properties

Compound Name[2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate
PubChem CID88557403
Molecular FormulaC18H23N6O15P3S2
Molecular Weight720.46 g/mol
Exact Mass719.99
IUPAC Name[2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate
SMILESCOC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(=S)nc(N)[nH]c32)C1OC(=O)Nc1ccsc1C(C)=O
InChIInChI=1S/C18H23N6O15P3S2/c1-7(25)13-8(3-4-44-13)21-18(26)37-12-11(34-2)9(5-35-41(30,31)39-42(32,33)38-40(27,28)29)36-16(12)24-6-20-10-14(24)22-17(19)23-15(10)43/h3-4,6,9,11-12,16H,5H2,1-2H3,(H,21,26)(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,22,23,43)
InChIKeyBLWAZFFCCCZWCE-UHFFFAOYSA-N
XLogP2.21
TPSA306.20 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.46
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
[4-[[4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2-carbonyl]amino]thiophen-3-yl]methyl formate
CID 87414019
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;diphosphono hydrogen phosphate
CID 174547946
methyl 2-[3-[[(2R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2-carbonyl]amino]-4-cyano-5-(sulfanylmethyl)thiophen-2-yl]acetate
CID 89006816
[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-4-[2-[(5-tert-butyl-2-methyl-1H-pyrazol-2-ium-3-yl)methylamino]-2-oxoethoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123973738
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[hydroxy-[[2-[(1-methylpyrazol-4-yl)methylcarbamoyl]-4-(2-methyl-6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87414059
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate
CID 172874391
[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170195210

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate?
The IUPAC name of [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate (CID 88557403) is [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate.
What is the SMILES notation for [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate?
The canonical SMILES for [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate is COC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(=S)nc(N)[nH]c32)C1OC(=O)Nc1ccsc1C(C)=O.
What is the InChIKey of [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate?
The InChIKey is BLWAZFFCCCZWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N6O15P3S2/c1-7(25)13-8(3-4-44-13)21-18(26)37-12-11(34-2)9(5-35-41(30,31)39-42(32,33)38-40(27,28)29)36-16(12)24-6-20-10-14(24)22-17(19)23-15(10)43/h3-4,6,9,11-12,16H,5H2,1-2H3,(H,21,26)(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,22,23,43).
What are the key properties of [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate?
[2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate has a molecular weight of 720.46 g/mol, XLogP of 2.21, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-sulfanylidene-3H-purin-9-yl)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] N-(2-acetylthiophen-3-yl)carbamate is sourced from PubChem (CID 88557403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).