[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate

C10H12N5O10P2- — CID 171157408

IUPAC[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C(C=O)OC(C=O)COP(=O)(O)OP(=O)([O-])O
InChIInChI=1S/C10H13N5O10P2/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)24-6(1-16)3-23-27(21,22)25-26(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1
InChIKeyNVPIJHRHNNQNDN-UHFFFAOYSA-M
MW424.18 g/mol
LogP-1.72
Rot. Bonds10

About [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate

[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 171157408) has the molecular formula C10H12N5O10P2- and a molecular weight of 424.18 g/mol. Its IUPAC name is [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate
PubChem CID171157408
Molecular FormulaC10H12N5O10P2-
Molecular Weight424.18 g/mol
Exact Mass424.01
IUPAC Name[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C(C=O)OC(C=O)COP(=O)(O)OP(=O)([O-])O
InChIInChI=1S/C10H13N5O10P2/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)24-6(1-16)3-23-27(21,22)25-26(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1
InChIKeyNVPIJHRHNNQNDN-UHFFFAOYSA-M
XLogP-1.72
TPSA229.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-tri(propan-2-yl)silyloxypropanal
CID 59283952
[hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate
CID 136731271
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135445733
[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
CID 137192397
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 123181386
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate
CID 59869507
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957

Frequently Asked Questions

What is the IUPAC name of [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate (CID 171157408) is [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2C(C=O)OC(C=O)COP(=O)(O)OP(=O)([O-])O.
What is the InChIKey of [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is NVPIJHRHNNQNDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N5O10P2/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)24-6(1-16)3-23-27(21,22)25-26(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1.
What are the key properties of [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate?
[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 424.18 g/mol, XLogP of -1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 171157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).