N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

C21H29N8O14P3 — CID 14134862

IUPACN-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESCC(=O)NC(Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C(N)=O
InChIInChI=1S/C21H29N8O14P3/c1-10(30)27-13(19(23)33)6-11-2-4-12(5-3-11)28-44(34,35)42-46(38,39)43-45(36,37)40-7-14-16(31)17(32)21(41-14)29-9-26-15-18(22)24-8-25-20(15)29/h2-5,8-9,13-14,16-17,21,31-32H,6-7H2,1H3,(H2,23,33)(H,27,30)(H,36,37)(H,38,39)(H2,22,24,25)(H2,28,34,35)/t13?,14-,16-,17-,21-/m1/s1
InChIKeyKXEIHSJWMMQALK-YDSQADTNSA-N
MW710.43 g/mol
LogP-0.98
Rot. Bonds14

About N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (PubChem CID 14134862) has the molecular formula C21H29N8O14P3 and a molecular weight of 710.43 g/mol. Its IUPAC name is N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid.

Molecular Properties

Compound NameN-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
PubChem CID14134862
Molecular FormulaC21H29N8O14P3
Molecular Weight710.43 g/mol
Exact Mass710.10
IUPAC NameN-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESCC(=O)NC(Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C(N)=O
InChIInChI=1S/C21H29N8O14P3/c1-10(30)27-13(19(23)33)6-11-2-4-12(5-3-11)28-44(34,35)42-46(38,39)43-45(36,37)40-7-14-16(31)17(32)21(41-14)29-9-26-15-18(22)24-8-25-20(15)29/h2-5,8-9,13-14,16-17,21,31-32H,6-7H2,1H3,(H2,23,33)(H,27,30)(H,36,37)(H,38,39)(H2,22,24,25)(H2,28,34,35)/t13?,14-,16-,17-,21-/m1/s1
InChIKeyKXEIHSJWMMQALK-YDSQADTNSA-N
XLogP-0.98
TPSA343.12 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.43
LogP ≤ 5-0.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid 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 N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The IUPAC name of N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (CID 14134862) is N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid.
What is the SMILES notation for N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The canonical SMILES for N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is CC(=O)NC(Cc1ccc(NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C(N)=O.
What is the InChIKey of N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The InChIKey is KXEIHSJWMMQALK-YDSQADTNSA-N. The full InChI is InChI=1S/C21H29N8O14P3/c1-10(30)27-13(19(23)33)6-11-2-4-12(5-3-11)28-44(34,35)42-46(38,39)43-45(36,37)40-7-14-16(31)17(32)21(41-14)29-9-26-15-18(22)24-8-25-20(15)29/h2-5,8-9,13-14,16-17,21,31-32H,6-7H2,1H3,(H2,23,33)(H,27,30)(H,36,37)(H,38,39)(H2,22,24,25)(H2,28,34,35)/t13?,14-,16-,17-,21-/m1/s1.
What are the key properties of N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid has a molecular weight of 710.43 g/mol, XLogP of -0.98, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is sourced from PubChem (CID 14134862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).