[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

C18H24N7O14P3S — CID 87414059

IUPAC[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
SMILESCc1nc(=S)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC(C(=O)NCc5cnn(C)c5)OC43)c2[nH]1
InChIInChI=1S/C18H24N7O14P3S/c1-8-22-14-11(16(43)23-8)20-7-25(14)17-13-12(36-18(37-13)15(26)19-3-9-4-21-24(2)5-9)10(35-17)6-34-41(30,31)39-42(32,33)38-40(27,28)29/h4-5,7,10,12-13,17-18H,3,6H2,1-2H3,(H,19,26)(H,30,31)(H,32,33)(H,22,23,43)(H2,27,28,29)
InChIKeyDEUMUWXFPPQQLA-UHFFFAOYSA-N
MW687.41 g/mol
LogP0.20
Rot. Bonds11

About [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

[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 (PubChem CID 87414059) has the molecular formula C18H24N7O14P3S and a molecular weight of 687.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87414059
Molecular FormulaC18H24N7O14P3S
Molecular Weight687.41 g/mol
Exact Mass687.03
IUPAC Name[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
SMILESCc1nc(=S)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC(C(=O)NCc5cnn(C)c5)OC43)c2[nH]1
InChIInChI=1S/C18H24N7O14P3S/c1-8-22-14-11(16(43)23-8)20-7-25(14)17-13-12(36-18(37-13)15(26)19-3-9-4-21-24(2)5-9)10(35-17)6-34-41(30,31)39-42(32,33)38-40(27,28)29/h4-5,7,10,12-13,17-18H,3,6H2,1-2H3,(H,19,26)(H,30,31)(H,32,33)(H,22,23,43)(H2,27,28,29)
InChIKeyDEUMUWXFPPQQLA-UHFFFAOYSA-N
XLogP0.20
TPSA280.93 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.41
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc(=S)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C4OC(C(=O)NCc5cnn(C)c5)OC43)c2[nH]1.
What is the InChIKey of [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?
The InChIKey is DEUMUWXFPPQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N7O14P3S/c1-8-22-14-11(16(43)23-8)20-7-25(14)17-13-12(36-18(37-13)15(26)19-3-9-4-21-24(2)5-9)10(35-17)6-34-41(30,31)39-42(32,33)38-40(27,28)29/h4-5,7,10,12-13,17-18H,3,6H2,1-2H3,(H,19,26)(H,30,31)(H,32,33)(H,22,23,43)(H2,27,28,29).
What are the key properties of [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?
[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 has a molecular weight of 687.41 g/mol, XLogP of 0.20, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87414059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).