[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H28N5O13P3 — CID 135625239

IUPAC[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H28N5O13P3/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(36-16)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h5-8,11,14-16,26H,2-4,9-10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H2,22,23,24,27)/t14-,15+,16+/m0/s1
InChIKeyJLKDXNDMDDENMB-ARFHVFGLSA-N
MW639.39 g/mol
LogP2.20
Rot. Bonds13

About [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135625239) has the molecular formula C20H28N5O13P3 and a molecular weight of 639.39 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135625239
Molecular FormulaC20H28N5O13P3
Molecular Weight639.39 g/mol
Exact Mass639.09
IUPAC Name[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H28N5O13P3/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(36-16)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h5-8,11,14-16,26H,2-4,9-10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H2,22,23,24,27)/t14-,15+,16+/m0/s1
InChIKeyJLKDXNDMDDENMB-ARFHVFGLSA-N
XLogP2.20
TPSA264.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.39
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135625239) is [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]2)cc1.
What is the InChIKey of [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is JLKDXNDMDDENMB-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H28N5O13P3/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(36-16)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h5-8,11,14-16,26H,2-4,9-10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H2,22,23,24,27)/t14-,15+,16+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 639.39 g/mol, XLogP of 2.20, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135625239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).