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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid

C21H30N8O17P4 — CID 14134864

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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESCC(=O)NC(Cc1ccc(NP(=O)(O)OP(=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/C21H30N8O17P4/c1-10(30)27-13(19(23)33)6-11-2-4-12(5-3-11)28-47(34,35)44-49(38,39)46-50(40,41)45-48(36,37)42-7-14-16(31)17(32)21(43-14)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)(H,40,41)(H2,22,24,25)(H2,28,34,35)/t13?,14-,16-,17-,21-/m1/s1
InChIKeyBJAGKSRQTGUUGO-YDSQADTNSA-N
MW790.41 g/mol
LogP-0.86
Rot. Bonds16

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]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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (PubChem CID 14134864) has the molecular formula C21H30N8O17P4 and a molecular weight of 790.41 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]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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
PubChem CID14134864
Molecular FormulaC21H30N8O17P4
Molecular Weight790.41 g/mol
Exact Mass790.07
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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid
SMILESCC(=O)NC(Cc1ccc(NP(=O)(O)OP(=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/C21H30N8O17P4/c1-10(30)27-13(19(23)33)6-11-2-4-12(5-3-11)28-47(34,35)44-49(38,39)46-50(40,41)45-48(36,37)42-7-14-16(31)17(32)21(43-14)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)(H,40,41)(H2,22,24,25)(H2,28,34,35)/t13?,14-,16-,17-,21-/m1/s1
InChIKeyBJAGKSRQTGUUGO-YDSQADTNSA-N
XLogP-0.86
TPSA389.65 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.41
LogP ≤ 5-0.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid with MolForge

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Related Compounds

[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-(4-methylphenyl)phosphonamidic acid
CID 14134854
[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-(4-methylphenyl)phosphonamidic acid
CID 46874185
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-(4-azidophenyl)(32P)phosphonamidic acid
CID 101062261
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-(4-azidophenyl)phosphonamidic acid
CID 3035480
CID 172640163
CID 172640163
[[(2R,4S)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89332969
[[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91586434
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038

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]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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid (CID 14134864) 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]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]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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is CC(=O)NC(Cc1ccc(NP(=O)(O)OP(=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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid?
The InChIKey is BJAGKSRQTGUUGO-YDSQADTNSA-N. The full InChI is InChI=1S/C21H30N8O17P4/c1-10(30)27-13(19(23)33)6-11-2-4-12(5-3-11)28-47(34,35)44-49(38,39)46-50(40,41)45-48(36,37)42-7-14-16(31)17(32)21(43-14)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)(H,40,41)(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]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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid has a molecular weight of 790.41 g/mol, XLogP of -0.86, 16 rotatable bonds, 10 hydrogen bond donors, and 18 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]oxy-hydroxyphosphoryl]oxyphosphonamidic acid is sourced from PubChem (CID 14134864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).