[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

C18H21N6O16P3S2 — CID 87414019

IUPAC[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
SMILESNc1nc(=S)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC(C(=O)Nc5cscc5COC=O)OC43)c2[nH]1
InChIInChI=1S/C18H21N6O16P3S2/c19-18-22-13-10(15(44)23-18)20-5-24(13)16-12-11(9(36-16)2-35-42(30,31)40-43(32,33)39-41(27,28)29)37-17(38-12)14(26)21-8-4-45-3-7(8)1-34-6-25/h3-6,9,11-12,16-17H,1-2H2,(H,21,26)(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,22,23,44)
InChIKeyHASVKMFVPOVKNJ-UHFFFAOYSA-N
MW734.45 g/mol
LogP0.80
Rot. Bonds13

About [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

[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 (PubChem CID 87414019) has the molecular formula C18H21N6O16P3S2 and a molecular weight of 734.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87414019
Molecular FormulaC18H21N6O16P3S2
Molecular Weight734.45 g/mol
Exact Mass733.97
IUPAC Name[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
SMILESNc1nc(=S)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC(C(=O)Nc5cscc5COC=O)OC43)c2[nH]1
InChIInChI=1S/C18H21N6O16P3S2/c19-18-22-13-10(15(44)23-18)20-5-24(13)16-12-11(9(36-16)2-35-42(30,31)40-43(32,33)39-41(27,28)29)37-17(38-12)14(26)21-8-4-45-3-7(8)1-34-6-25/h3-6,9,11-12,16-17H,1-2H2,(H,21,26)(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,22,23,44)
InChIKeyHASVKMFVPOVKNJ-UHFFFAOYSA-N
XLogP0.80
TPSA315.43 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.45
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Nc1nc(=S)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC(C(=O)Nc5cscc5COC=O)OC43)c2[nH]1.
What is the InChIKey of [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?
The InChIKey is HASVKMFVPOVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N6O16P3S2/c19-18-22-13-10(15(44)23-18)20-5-24(13)16-12-11(9(36-16)2-35-42(30,31)40-43(32,33)39-41(27,28)29)37-17(38-12)14(26)21-8-4-45-3-7(8)1-34-6-25/h3-6,9,11-12,16-17H,1-2H2,(H,21,26)(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,22,23,44).
What are the key properties of [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?
[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 has a molecular weight of 734.45 g/mol, XLogP of 0.80, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87414019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).