[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium

C22H35N5O9PS+ — CID 164882265

IUPAC[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
SMILESCC(C)(C)C(=O)OCO[P+](O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2cnc3c(=S)nc(N)[nH]c32)O1
InChIInChI=1S/C22H34N5O9PS/c1-21(2,3)18(28)31-11-34-37(30,35-12-32-19(29)22(4,5)6)33-9-13-7-8-14(36-13)27-10-24-15-16(27)25-20(23)26-17(15)38/h10,13-14,30H,7-9,11-12H2,1-6H3,(H2-,23,25,26,38)/p+1
InChIKeyPWNUAOPSXBRBMF-UHFFFAOYSA-O
MW576.59 g/mol
LogP3.56
Rot. Bonds10

About [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium

[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium (PubChem CID 164882265) has the molecular formula C22H35N5O9PS+ and a molecular weight of 576.59 g/mol. Its IUPAC name is [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium.

Molecular Properties

Compound Name[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
PubChem CID164882265
Molecular FormulaC22H35N5O9PS+
Molecular Weight576.59 g/mol
Exact Mass576.19
IUPAC Name[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
SMILESCC(C)(C)C(=O)OCO[P+](O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2cnc3c(=S)nc(N)[nH]c32)O1
InChIInChI=1S/C22H34N5O9PS/c1-21(2,3)18(28)31-11-34-37(30,35-12-32-19(29)22(4,5)6)33-9-13-7-8-14(36-13)27-10-24-15-16(27)25-20(23)26-17(15)38/h10,13-14,30H,7-9,11-12H2,1-6H3,(H2-,23,25,26,38)/p+1
InChIKeyPWNUAOPSXBRBMF-UHFFFAOYSA-O
XLogP3.56
TPSA182.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The IUPAC name of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium (CID 164882265) is [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium.
What is the SMILES notation for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The canonical SMILES for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium is CC(C)(C)C(=O)OCO[P+](O)(OCOC(=O)C(C)(C)C)OCC1CCC(n2cnc3c(=S)nc(N)[nH]c32)O1.
What is the InChIKey of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
The InChIKey is PWNUAOPSXBRBMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N5O9PS/c1-21(2,3)18(28)31-11-34-37(30,35-12-32-19(29)22(4,5)6)33-9-13-7-8-14(36-13)27-10-24-15-16(27)25-20(23)26-17(15)38/h10,13-14,30H,7-9,11-12H2,1-6H3,(H2-,23,25,26,38)/p+1.
What are the key properties of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium?
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium has a molecular weight of 576.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium is sourced from PubChem (CID 164882265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).