[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate

C26H42N14O22P4 — CID 172874416

IUPAC[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OC1C(COP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.NCCNC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/2C13H21N7O11P2/c14-1-2-16-13(22)30-9-6(3-28-33(26,27)31-32(23,24)25)29-12(8(9)21)20-5-19-7-10(15)17-4-18-11(7)20;14-1-2-16-13(22)30-9-8(21)6(3-28-33(26,27)31-32(23,24)25)29-12(9)20-5-19-7-10(15)17-4-18-11(7)20/h2*4-6,8-9,12,21H,1-3,14H2,(H,16,22)(H,26,27)(H2,15,17,18)(H2,23,24,25)
InChIKeyBPTKJFKXNLIHJK-UHFFFAOYSA-N
MW1026.59 g/mol
LogP-4.11
Rot. Bonds18

About [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate

[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate (PubChem CID 172874416) has the molecular formula C26H42N14O22P4 and a molecular weight of 1026.59 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate
PubChem CID172874416
Molecular FormulaC26H42N14O22P4
Molecular Weight1026.59 g/mol
Exact Mass1026.15
IUPAC Name[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)OC1C(COP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.NCCNC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/2C13H21N7O11P2/c14-1-2-16-13(22)30-9-6(3-28-33(26,27)31-32(23,24)25)29-12(8(9)21)20-5-19-7-10(15)17-4-18-11(7)20;14-1-2-16-13(22)30-9-8(21)6(3-28-33(26,27)31-32(23,24)25)29-12(9)20-5-19-7-10(15)17-4-18-11(7)20/h2*4-6,8-9,12,21H,1-3,14H2,(H,16,22)(H,26,27)(H2,15,17,18)(H2,23,24,25)
InChIKeyBPTKJFKXNLIHJK-UHFFFAOYSA-N
XLogP-4.11
TPSA553.44 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.59
LogP ≤ 5-4.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
[[(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
[[(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
ADP monopotassium
CID 86670883
[[(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,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 54324107
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738
magnesium;[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096696

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate (CID 172874416) is [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)OC1C(COP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.NCCNC(=O)OC1C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate?
The InChIKey is BPTKJFKXNLIHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21N7O11P2/c14-1-2-16-13(22)30-9-6(3-28-33(26,27)31-32(23,24)25)29-12(8(9)21)20-5-19-7-10(15)17-4-18-11(7)20;14-1-2-16-13(22)30-9-8(21)6(3-28-33(26,27)31-32(23,24)25)29-12(9)20-5-19-7-10(15)17-4-18-11(7)20/h2*4-6,8-9,12,21H,1-3,14H2,(H,16,22)(H,26,27)(H2,15,17,18)(H2,23,24,25).
What are the key properties of [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate?
[2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1026.59 g/mol, XLogP of -4.11, 18 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate;[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 172874416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).