benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate

C18H18N5O8P — CID 171428849

IUPACbenzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)CC1=O)OCc1ccccc1
InChIInChI=1S/C18H18N5O8P/c24-13-6-12(8-30-32(26,27)28)31-17(13)23-10-21-14-15(19-9-20-16(14)23)22-18(25)29-7-11-4-2-1-3-5-11/h1-5,9-10,12,17H,6-8H2,(H2,26,27,28)(H,19,20,22,25)/t12-,17+/m0/s1
InChIKeyFPYFYFZCAMLFCO-YVEFUNNKSA-N
MW463.34 g/mol
LogP1.54
Rot. Bonds7

About benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate

benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate (PubChem CID 171428849) has the molecular formula C18H18N5O8P and a molecular weight of 463.34 g/mol. Its IUPAC name is benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate
PubChem CID171428849
Molecular FormulaC18H18N5O8P
Molecular Weight463.34 g/mol
Exact Mass463.09
IUPAC Namebenzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)CC1=O)OCc1ccccc1
InChIInChI=1S/C18H18N5O8P/c24-13-6-12(8-30-32(26,27)28)31-17(13)23-10-21-14-15(19-9-20-16(14)23)22-18(25)29-7-11-4-2-1-3-5-11/h1-5,9-10,12,17H,6-8H2,(H2,26,27,28)(H,19,20,22,25)/t12-,17+/m0/s1
InChIKeyFPYFYFZCAMLFCO-YVEFUNNKSA-N
XLogP1.54
TPSA174.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-[[methyl(phenylmethoxy)phosphoryl]oxymethyl]oxolan-3-yl] acetate;[(2R,4S,5R)-5-(6-acetamidopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 158056648
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
[(2S,4R,6R,6aS)-4-[6-(carbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 89358884
[(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-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
[(2S,5R)-5-(6-benzamidopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680411
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
9H-fluoren-9-ylmethyl N-[9-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]purin-6-yl]carbamate
CID 87103623
[(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 N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate (CID 171428849) is benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)CC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is FPYFYFZCAMLFCO-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H18N5O8P/c24-13-6-12(8-30-32(26,27)28)31-17(13)23-10-21-14-15(19-9-20-16(14)23)22-18(25)29-7-11-4-2-1-3-5-11/h1-5,9-10,12,17H,6-8H2,(H2,26,27,28)(H,19,20,22,25)/t12-,17+/m0/s1.
What are the key properties of benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate?
benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 463.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[9-[(2R,5S)-3-oxo-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 171428849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).