dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate

C48H52N7O14P — CID 56926614

IUPACdibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C48H52N7O14P/c1-48(61)41(58)37(69-46(48)55-30-50-40-42(55)51-47(49)52-43(40)63-2)29-68-70(62,53-35(44(59)66-27-33-19-11-5-12-20-33)23-38(56)64-25-31-15-7-3-8-16-31)54-36(45(60)67-28-34-21-13-6-14-22-34)24-39(57)65-26-32-17-9-4-10-18-32/h3-22,30,35-37,41,46,58,61H,23-29H2,1-2H3,(H2,49,51,52)(H2,53,54,62)/t35-,36-,37+,41+,46+,48+/m0/s1
InChIKeyWPFOOOHIDLWOGS-MYOWFJHYSA-N
MW981.95 g/mol
LogP4.22
Rot. Bonds23

About dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate

dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate (PubChem CID 56926614) has the molecular formula C48H52N7O14P and a molecular weight of 981.95 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate
PubChem CID56926614
Molecular FormulaC48H52N7O14P
Molecular Weight981.95 g/mol
Exact Mass981.33
IUPAC Namedibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C48H52N7O14P/c1-48(61)41(58)37(69-46(48)55-30-50-40-42(55)51-47(49)52-43(40)63-2)29-68-70(62,53-35(44(59)66-27-33-19-11-5-12-20-33)23-38(56)64-25-31-15-7-3-8-16-31)54-36(45(60)67-28-34-21-13-6-14-22-34)24-39(57)65-26-32-17-9-4-10-18-32/h3-22,30,35-37,41,46,58,61H,23-29H2,1-2H3,(H2,49,51,52)(H2,53,54,62)/t35-,36-,37+,41+,46+,48+/m0/s1
InChIKeyWPFOOOHIDLWOGS-MYOWFJHYSA-N
XLogP4.22
TPSA284.10 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.95
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate?
The IUPAC name of dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate (CID 56926614) is dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)N[C@@H](CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate?
The InChIKey is WPFOOOHIDLWOGS-MYOWFJHYSA-N. The full InChI is InChI=1S/C48H52N7O14P/c1-48(61)41(58)37(69-46(48)55-30-50-40-42(55)51-47(49)52-43(40)63-2)29-68-70(62,53-35(44(59)66-27-33-19-11-5-12-20-33)23-38(56)64-25-31-15-7-3-8-16-31)54-36(45(60)67-28-34-21-13-6-14-22-34)24-39(57)65-26-32-17-9-4-10-18-32/h3-22,30,35-37,41,46,58,61H,23-29H2,1-2H3,(H2,49,51,52)(H2,53,54,62)/t35-,36-,37+,41+,46+,48+/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate?
dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate has a molecular weight of 981.95 g/mol, XLogP of 4.22, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]phosphoryl]amino]butanedioate is sourced from PubChem (CID 56926614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).