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

C21H24N7O16P3S3 — CID 89006816

IUPACmethyl 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
SMILESCOC(=O)Cc1sc(CS)c(C#N)c1NC(=O)[C@@H]1OC2C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n3cnc4c(=S)nc(N)[nH]c43)C2O1
InChIInChI=1S/C21H24N7O16P3S3/c1-38-11(29)2-9-12(7(3-22)10(5-48)50-9)25-17(30)20-41-14-8(4-39-46(34,35)44-47(36,37)43-45(31,32)33)40-19(15(14)42-20)28-6-24-13-16(28)26-21(23)27-18(13)49/h6,8,14-15,19-20,48H,2,4-5H2,1H3,(H,25,30)(H,34,35)(H,36,37)(H2,31,32,33)(H3,23,26,27,49)/t8?,14?,15?,19?,20-/m1/s1
InChIKeyPPROJBCJMKVEAS-XQGXXSAJSA-N
MW819.58 g/mol
LogP1.14
Rot. Bonds13

About 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

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 (PubChem CID 89006816) has the molecular formula C21H24N7O16P3S3 and a molecular weight of 819.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID89006816
Molecular FormulaC21H24N7O16P3S3
Molecular Weight819.58 g/mol
Exact Mass818.97
IUPAC Namemethyl 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
SMILESCOC(=O)Cc1sc(CS)c(C#N)c1NC(=O)[C@@H]1OC2C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n3cnc4c(=S)nc(N)[nH]c43)C2O1
InChIInChI=1S/C21H24N7O16P3S3/c1-38-11(29)2-9-12(7(3-22)10(5-48)50-9)25-17(30)20-41-14-8(4-39-46(34,35)44-47(36,37)43-45(31,32)33)40-19(15(14)42-20)28-6-24-13-16(28)26-21(23)27-18(13)49/h6,8,14-15,19-20,48H,2,4-5H2,1H3,(H,25,30)(H,34,35)(H,36,37)(H2,31,32,33)(H3,23,26,27,49)/t8?,14?,15?,19?,20-/m1/s1
InChIKeyPPROJBCJMKVEAS-XQGXXSAJSA-N
XLogP1.14
TPSA339.22 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.58
LogP ≤ 51.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1sc(CS)c(C#N)c1NC(=O)[C@@H]1OC2C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n3cnc4c(=S)nc(N)[nH]c43)C2O1.
What is the InChIKey of 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?
The InChIKey is PPROJBCJMKVEAS-XQGXXSAJSA-N. The full InChI is InChI=1S/C21H24N7O16P3S3/c1-38-11(29)2-9-12(7(3-22)10(5-48)50-9)25-17(30)20-41-14-8(4-39-46(34,35)44-47(36,37)43-45(31,32)33)40-19(15(14)42-20)28-6-24-13-16(28)26-21(23)27-18(13)49/h6,8,14-15,19-20,48H,2,4-5H2,1H3,(H,25,30)(H,34,35)(H,36,37)(H2,31,32,33)(H3,23,26,27,49)/t8?,14?,15?,19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 819.58 g/mol, XLogP of 1.14, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89006816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).