[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate

C35H35N5O10 — CID 10770856

IUPAC[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@@]43OC(C)=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H35N5O10/c1-20(41)36-32-38-31(44)30-35(39-32,50-21(2)42)40(33(45)37-30)29-18-27(43)28(49-29)19-48-34(22-8-6-5-7-9-22,23-10-14-25(46-3)15-11-23)24-12-16-26(47-4)17-13-24/h5-17,27-29,43H,18-19H2,1-4H3,(H2,36,38,39,41,44)/t27-,28+,29+,35-/m0/s1
InChIKeyQKNLZLDSQRBROL-XXMCNVCZSA-N
MW685.69 g/mol
LogP2.20
Rot. Bonds10

About [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate

[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate (PubChem CID 10770856) has the molecular formula C35H35N5O10 and a molecular weight of 685.69 g/mol. Its IUPAC name is [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate.

Molecular Properties

Compound Name[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
PubChem CID10770856
Molecular FormulaC35H35N5O10
Molecular Weight685.69 g/mol
Exact Mass685.24
IUPAC Name[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@@]43OC(C)=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H35N5O10/c1-20(41)36-32-38-31(44)30-35(39-32,50-21(2)42)40(33(45)37-30)29-18-27(43)28(49-29)19-48-34(22-8-6-5-7-9-22,23-10-14-25(46-3)15-11-23)24-12-16-26(47-4)17-13-24/h5-17,27-29,43H,18-19H2,1-4H3,(H2,36,38,39,41,44)/t27-,28+,29+,35-/m0/s1
InChIKeyQKNLZLDSQRBROL-XXMCNVCZSA-N
XLogP2.20
TPSA186.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
The IUPAC name of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate (CID 10770856) is [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate.
What is the SMILES notation for [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
The canonical SMILES for [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](N3C(=O)N=C4C(=O)NC(NC(C)=O)=N[C@@]43OC(C)=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
The InChIKey is QKNLZLDSQRBROL-XXMCNVCZSA-N. The full InChI is InChI=1S/C35H35N5O10/c1-20(41)36-32-38-31(44)30-35(39-32,50-21(2)42)40(33(45)37-30)29-18-27(43)28(49-29)19-48-34(22-8-6-5-7-9-22,23-10-14-25(46-3)15-11-23)24-12-16-26(47-4)17-13-24/h5-17,27-29,43H,18-19H2,1-4H3,(H2,36,38,39,41,44)/t27-,28+,29+,35-/m0/s1.
What are the key properties of [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate?
[(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate has a molecular weight of 685.69 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-acetamido-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6,8-dioxo-1H-purin-4-yl] acetate is sourced from PubChem (CID 10770856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).