[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate

C12H17N6O8P — CID 4632020

IUPAC[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)([O-])OC(=O)C[NH3+])C(O)C1O
InChIInChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)
InChIKeyHROXHMRQKGGIFT-UHFFFAOYSA-N
MW404.28 g/mol
LogP-3.70
Rot. Bonds6

About [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate (PubChem CID 4632020) has the molecular formula C12H17N6O8P and a molecular weight of 404.28 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate
PubChem CID4632020
Molecular FormulaC12H17N6O8P
Molecular Weight404.28 g/mol
Exact Mass404.08
IUPAC Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate
SMILESNc1ncnc2c1ncn2C1OC(COP(=O)([O-])OC(=O)C[NH3+])C(O)C1O
InChIInChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)
InChIKeyHROXHMRQKGGIFT-UHFFFAOYSA-N
XLogP-3.70
TPSA222.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 5-3.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
acetyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 25201135
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
trilithium;[[(4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171699534
tripotassium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 22807555
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
dimagnesium;[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874684
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 56777368
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl oxidoselenonyl phosphate
CID 134160335
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 91658900
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [4-(2-carboxyphenyl)-4-oxobutanoyl] phosphate
CID 140915636

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate?
The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate (CID 4632020) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate is Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OC(=O)C[NH3+])C(O)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate?
The InChIKey is HROXHMRQKGGIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16).
What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate?
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate has a molecular weight of 404.28 g/mol, XLogP of -3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-azaniumylacetyl) phosphate is sourced from PubChem (CID 4632020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).