[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

C24H33N7O11P2 — CID 11158083

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNC(=O)c1cccc(CN2C[C@H](COP(=O)(O)CP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)C2)c1
InChIInChI=1S/C24H33N7O11P2/c25-21-18-23(28-10-27-21)31(11-29-18)24-20(34)19(33)17(42-24)9-41-44(38,39)12-43(36,37)40-8-15-6-30(7-16(15)32)5-13-2-1-3-14(4-13)22(26)35/h1-4,10-11,15-17,19-20,24,32-34H,5-9,12H2,(H2,26,35)(H,36,37)(H,38,39)(H2,25,27,28)/t15-,16+,17-,19-,20-,24-/m1/s1
InChIKeyIMHBNZNABRBOGP-YZOALNMRSA-N
MW657.51 g/mol
LogP-1.02
Rot. Bonds12

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 11158083) has the molecular formula C24H33N7O11P2 and a molecular weight of 657.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
PubChem CID11158083
Molecular FormulaC24H33N7O11P2
Molecular Weight657.51 g/mol
Exact Mass657.17
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
SMILESNC(=O)c1cccc(CN2C[C@H](COP(=O)(O)CP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)C2)c1
InChIInChI=1S/C24H33N7O11P2/c25-21-18-23(28-10-27-21)31(11-29-18)24-20(34)19(33)17(42-24)9-41-44(38,39)12-43(36,37)40-8-15-6-30(7-16(15)32)5-13-2-1-3-14(4-13)22(26)35/h1-4,10-11,15-17,19-20,24,32-34H,5-9,12H2,(H2,26,35)(H,36,37)(H,38,39)(H2,25,27,28)/t15-,16+,17-,19-,20-,24-/m1/s1
InChIKeyIMHBNZNABRBOGP-YZOALNMRSA-N
XLogP-1.02
TPSA278.93 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.51
LogP ≤ 5-1.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid with MolForge

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

Launch Full Analysis

Related Compounds

Nadp
CID 5885
Nadide
CID 5892
NADP nicotinamide-adenine-dinucleotide phosphate
CID 5886
beta-Nicotinamide adenine dinucleotide
CID 10897651
Nadide (JAN/USAN/INN)
CID 5893
CID 5288979
CID 5288979
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
CID 57525501
Nadide phosphate monosodium
CID 5702267
Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt, ion(1-)
CID 15938971
benzoyl-CoA
CID 9543169
(N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP
CID 146676950
Benzyl-amp
CID 59310

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 11158083) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is NC(=O)c1cccc(CN2C[C@H](COP(=O)(O)CP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)C2)c1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
The InChIKey is IMHBNZNABRBOGP-YZOALNMRSA-N. The full InChI is InChI=1S/C24H33N7O11P2/c25-21-18-23(28-10-27-21)31(11-29-18)24-20(34)19(33)17(42-24)9-41-44(38,39)12-43(36,37)40-8-15-6-30(7-16(15)32)5-13-2-1-3-14(4-13)22(26)35/h1-4,10-11,15-17,19-20,24,32-34H,5-9,12H2,(H2,26,35)(H,36,37)(H,38,39)(H2,25,27,28)/t15-,16+,17-,19-,20-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 657.51 g/mol, XLogP of -1.02, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(3R,4R)-1-[(3-carbamoylphenyl)methyl]-4-hydroxypyrrolidin-3-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 11158083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).