benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid

C24H25N6O7P — CID 59812693

IUPACbenzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)Cc2ccccc2)C(O)[C@@H]1O
InChIInChI=1S/C24H25N6O7P/c31-19-17(11-36-38(34,35)12-15-7-3-1-4-8-15)37-23(20(19)32)30-14-27-18-21(25-13-26-22(18)30)29-24(33)28-16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,31-32H,11-12H2,(H,34,35)(H2,25,26,28,29,33)/t17-,19?,20+,23-/m1/s1
InChIKeyQUHJYHDMAGRXLH-NWYAXVINSA-N
MW540.47 g/mol
LogP2.49
Rot. Bonds8

About benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid

benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid (PubChem CID 59812693) has the molecular formula C24H25N6O7P and a molecular weight of 540.47 g/mol. Its IUPAC name is benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
PubChem CID59812693
Molecular FormulaC24H25N6O7P
Molecular Weight540.47 g/mol
Exact Mass540.15
IUPAC Namebenzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
SMILESO=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)Cc2ccccc2)C(O)[C@@H]1O
InChIInChI=1S/C24H25N6O7P/c31-19-17(11-36-38(34,35)12-15-7-3-1-4-8-15)37-23(20(19)32)30-14-27-18-21(25-13-26-22(18)30)29-24(33)28-16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,31-32H,11-12H2,(H,34,35)(H2,25,26,28,29,33)/t17-,19?,20+,23-/m1/s1
InChIKeyQUHJYHDMAGRXLH-NWYAXVINSA-N
XLogP2.49
TPSA180.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
CID 24769532
2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
CID 59812599
3-[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]propanoic acid
CID 59812559
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
2-[[(2R,3S,4R,5R)-5-(6-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469753
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-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
[[(2R,4S,5R)-5-[6-(ethylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-methylphosphinate
CID 59812725
[(2R,3S,4R,5R)-5-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54173228
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid?
The IUPAC name of benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid (CID 59812693) is benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid is O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)Cc2ccccc2)C(O)[C@@H]1O.
What is the InChIKey of benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid?
The InChIKey is QUHJYHDMAGRXLH-NWYAXVINSA-N. The full InChI is InChI=1S/C24H25N6O7P/c31-19-17(11-36-38(34,35)12-15-7-3-1-4-8-15)37-23(20(19)32)30-14-27-18-21(25-13-26-22(18)30)29-24(33)28-16-9-5-2-6-10-16/h1-10,13-14,17,19-20,23,31-32H,11-12H2,(H,34,35)(H2,25,26,28,29,33)/t17-,19?,20+,23-/m1/s1.
What are the key properties of benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid?
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 540.47 g/mol, XLogP of 2.49, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 59812693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).