[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate

C49H52N7O10P — CID 10909184

IUPAC[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate
SMILESCCCCOc1nc(NC(=O)Cc2ccccc2)nc2c1ncn2[C@H]1C[C@H](OP(=O)(OCCC#N)OCCC#N)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C49H52N7O10P/c1-4-5-28-61-47-45-46(54-48(55-47)53-43(57)31-35-14-8-6-9-15-35)56(34-52-45)44-32-41(66-67(58,63-29-12-26-50)64-30-13-27-51)42(65-44)33-62-49(36-16-10-7-11-17-36,37-18-22-39(59-2)23-19-37)38-20-24-40(60-3)25-21-38/h6-11,14-25,34,41-42,44H,4-5,12-13,28-33H2,1-3H3,(H,53,54,55,57)/t41-,42+,44+/m0/s1
InChIKeyYGVUVKPMBLRELB-RXAPTJIMSA-N
MW929.97 g/mol
LogP8.85
Rot. Bonds24

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate (PubChem CID 10909184) has the molecular formula C49H52N7O10P and a molecular weight of 929.97 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate
PubChem CID10909184
Molecular FormulaC49H52N7O10P
Molecular Weight929.97 g/mol
Exact Mass929.35
IUPAC Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate
SMILESCCCCOc1nc(NC(=O)Cc2ccccc2)nc2c1ncn2[C@H]1C[C@H](OP(=O)(OCCC#N)OCCC#N)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
InChIInChI=1S/C49H52N7O10P/c1-4-5-28-61-47-45-46(54-48(55-47)53-43(57)31-35-14-8-6-9-15-35)56(34-52-45)44-32-41(66-67(58,63-29-12-26-50)64-30-13-27-51)42(65-44)33-62-49(36-16-10-7-11-17-36,37-18-22-39(59-2)23-19-37)38-20-24-40(60-3)25-21-38/h6-11,14-25,34,41-42,44H,4-5,12-13,28-33H2,1-3H3,(H,53,54,55,57)/t41-,42+,44+/m0/s1
InChIKeyYGVUVKPMBLRELB-RXAPTJIMSA-N
XLogP8.85
TPSA211.19 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.97
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4R,5R)-3-bis[(1-cyano-2-methylpropan-2-yl)oxy]phosphinothioyloxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenylacetamide
CID 10653584
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
S-[2-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 174002751
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135451897
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-(2-pyridin-2-ylethoxy)purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 10930822
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-cyanoethyl [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl phosphate
CID 135404899
[5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) phosphate
CID 3798769
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(dimethylamino)purin-2-yl]acetamide
CID 101062276
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate
CID 136641134
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate (CID 10909184) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate is CCCCOc1nc(NC(=O)Cc2ccccc2)nc2c1ncn2[C@H]1C[C@H](OP(=O)(OCCC#N)OCCC#N)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.
What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate?
The InChIKey is YGVUVKPMBLRELB-RXAPTJIMSA-N. The full InChI is InChI=1S/C49H52N7O10P/c1-4-5-28-61-47-45-46(54-48(55-47)53-43(57)31-35-14-8-6-9-15-35)56(34-52-45)44-32-41(66-67(58,63-29-12-26-50)64-30-13-27-51)42(65-44)33-62-49(36-16-10-7-11-17-36,37-18-22-39(59-2)23-19-37)38-20-24-40(60-3)25-21-38/h6-11,14-25,34,41-42,44H,4-5,12-13,28-33H2,1-3H3,(H,53,54,55,57)/t41-,42+,44+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate?
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate has a molecular weight of 929.97 g/mol, XLogP of 8.85, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 10909184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).