[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid

C24H26N5O8PS — CID 162470663

IUPAC[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid
SMILESO=P(O)(O)C(c1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O)[C@@H]1O
InChIInChI=1S/C24H26N5O8PS/c30-19-17(12-39(35,36)24(38(32,33)34)16-9-5-2-6-10-16)37-23(20(19)31)29-14-28-18-21(26-13-27-22(18)29)25-11-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23-24,30-31H,11-12H2,(H,25,26,27)(H2,32,33,34)/t17-,19-,20?,23-,24?/m1/s1
InChIKeyQPNYWJHFZNDRBU-IFJBIGCVSA-N
MW575.54 g/mol
LogP1.35
Rot. Bonds9

About [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid

[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid (PubChem CID 162470663) has the molecular formula C24H26N5O8PS and a molecular weight of 575.54 g/mol. Its IUPAC name is [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid
PubChem CID162470663
Molecular FormulaC24H26N5O8PS
Molecular Weight575.54 g/mol
Exact Mass575.12
IUPAC Name[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid
SMILESO=P(O)(O)C(c1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O)[C@@H]1O
InChIInChI=1S/C24H26N5O8PS/c30-19-17(12-39(35,36)24(38(32,33)34)16-9-5-2-6-10-16)37-23(20(19)31)29-14-28-18-21(26-13-27-22(18)29)25-11-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23-24,30-31H,11-12H2,(H,25,26,27)(H2,32,33,34)/t17-,19-,20?,23-,24?/m1/s1
InChIKeyQPNYWJHFZNDRBU-IFJBIGCVSA-N
XLogP1.35
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
2-[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 147999168
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
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,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
2-[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanesulfonamide
CID 58296187
[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25153376
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
CID 57365904
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid?
The IUPAC name of [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid (CID 162470663) is [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid.
What is the SMILES notation for [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid?
The canonical SMILES for [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid is O=P(O)(O)C(c1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O)[C@@H]1O.
What is the InChIKey of [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid?
The InChIKey is QPNYWJHFZNDRBU-IFJBIGCVSA-N. The full InChI is InChI=1S/C24H26N5O8PS/c30-19-17(12-39(35,36)24(38(32,33)34)16-9-5-2-6-10-16)37-23(20(19)31)29-14-28-18-21(26-13-27-22(18)29)25-11-15-7-3-1-4-8-15/h1-10,13-14,17,19-20,23-24,30-31H,11-12H2,(H,25,26,27)(H2,32,33,34)/t17-,19-,20?,23-,24?/m1/s1.
What are the key properties of [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid?
[[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid has a molecular weight of 575.54 g/mol, XLogP of 1.35, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-phenylmethyl]phosphonic acid is sourced from PubChem (CID 162470663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).