[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

C24H27N5O10P2 — CID 155444337

IUPAC[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)C1(O)O
InChIInChI=1S/C24H27N5O10P2/c30-20-23(39-18(24(20,31)32)11-38-41(36,37)14-40(33,34)35)29-13-28-19-21(26-12-27-22(19)29)25-10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12-13,18,20,23,30-32H,10-11,14H2,(H,36,37)(H,25,26,27)(H2,33,34,35)/t18-,20+,23-/m1/s1
InChIKeyIHFHSSUSUBMITI-QMHWCDLVSA-N
MW607.45 g/mol
LogP1.38
Rot. Bonds10

About [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid

[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (PubChem CID 155444337) has the molecular formula C24H27N5O10P2 and a molecular weight of 607.45 g/mol. Its IUPAC name is [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
PubChem CID155444337
Molecular FormulaC24H27N5O10P2
Molecular Weight607.45 g/mol
Exact Mass607.12
IUPAC Name[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)C1(O)O
InChIInChI=1S/C24H27N5O10P2/c30-20-23(39-18(24(20,31)32)11-38-41(36,37)14-40(33,34)35)29-13-28-19-21(26-12-27-22(19)29)25-10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12-13,18,20,23,30-32H,10-11,14H2,(H,36,37)(H,25,26,27)(H2,33,34,35)/t18-,20+,23-/m1/s1
InChIKeyIHFHSSUSUBMITI-QMHWCDLVSA-N
XLogP1.38
TPSA229.61 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.45
LogP ≤ 51.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,4S,5R)-5-[6-(benzylamino)-2-(methylamino)purin-9-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155444522
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441500
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(4-methylphenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139482006
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-morpholin-4-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206266
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
(1R,2R,4R,5S)-2-[6-(benzylamino)purin-9-yl]-6-methoxy-4-(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 67906619
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid (CID 155444337) is [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)C1(O)O.
What is the InChIKey of [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
The InChIKey is IHFHSSUSUBMITI-QMHWCDLVSA-N. The full InChI is InChI=1S/C24H27N5O10P2/c30-20-23(39-18(24(20,31)32)11-38-41(36,37)14-40(33,34)35)29-13-28-19-21(26-12-27-22(19)29)25-10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12-13,18,20,23,30-32H,10-11,14H2,(H,36,37)(H,25,26,27)(H2,33,34,35)/t18-,20+,23-/m1/s1.
What are the key properties of [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid?
[hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid has a molecular weight of 607.45 g/mol, XLogP of 1.38, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,4S,5R)-3,3,4-trihydroxy-5-[6-[(4-phenylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).