1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine

C48H64N9O6P — CID 136734856

IUPAC1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine
SMILESCCCC/N=C(\NCCCC)Nc1nc2c(ncn2[C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)[nH]1
InChIInChI=1S/C48H64N9O6P/c1-8-10-28-50-46(51-29-11-9-2)55-47-53-44-43(45(58)54-47)52-33-56(44)42-31-40(63-64(61-30-18-27-49)57(34(3)4)35(5)6)41(62-42)32-60-48(36-19-14-12-15-20-36,37-21-16-13-17-22-37)38-23-25-39(59-7)26-24-38/h12-17,19-26,33-35,40-42H,8-11,18,28-32H2,1-7H3,(H3,50,51,53,54,55,58)/t40-,41+,42+,64?/m0/s1
InChIKeyKNUBNNGGSCCQLP-WISCXJJFSA-N
MW894.07 g/mol
LogP9.04
Rot. Bonds23

About 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine

1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine (PubChem CID 136734856) has the molecular formula C48H64N9O6P and a molecular weight of 894.07 g/mol. Its IUPAC name is 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine.

Molecular Properties

Compound Name1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine
PubChem CID136734856
Molecular FormulaC48H64N9O6P
Molecular Weight894.07 g/mol
Exact Mass893.47
IUPAC Name1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine
SMILESCCCC/N=C(\NCCCC)Nc1nc2c(ncn2[C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)[nH]1
InChIInChI=1S/C48H64N9O6P/c1-8-10-28-50-46(51-29-11-9-2)55-47-53-44-43(45(58)54-47)52-33-56(44)42-31-40(63-64(61-30-18-27-49)57(34(3)4)35(5)6)41(62-42)32-60-48(36-19-14-12-15-20-36,37-21-16-13-17-22-37)38-23-25-39(59-7)26-24-38/h12-17,19-26,33-35,40-42H,8-11,18,28-32H2,1-7H3,(H3,50,51,53,54,55,58)/t40-,41+,42+,64?/m0/s1
InChIKeyKNUBNNGGSCCQLP-WISCXJJFSA-N
XLogP9.04
TPSA173.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.07
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine?
The IUPAC name of 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine (CID 136734856) is 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine.
What is the SMILES notation for 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine?
The canonical SMILES for 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine is CCCC/N=C(\NCCCC)Nc1nc2c(ncn2[C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)O2)c(=O)[nH]1.
What is the InChIKey of 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine?
The InChIKey is KNUBNNGGSCCQLP-WISCXJJFSA-N. The full InChI is InChI=1S/C48H64N9O6P/c1-8-10-28-50-46(51-29-11-9-2)55-47-53-44-43(45(58)54-47)52-33-56(44)42-31-40(63-64(61-30-18-27-49)57(34(3)4)35(5)6)41(62-42)32-60-48(36-19-14-12-15-20-36,37-21-16-13-17-22-37)38-23-25-39(59-7)26-24-38/h12-17,19-26,33-35,40-42H,8-11,18,28-32H2,1-7H3,(H3,50,51,53,54,55,58)/t40-,41+,42+,64?/m0/s1.
What are the key properties of 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine?
1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine has a molecular weight of 894.07 g/mol, XLogP of 9.04, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-[9-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]guanidine is sourced from PubChem (CID 136734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).