(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate

C10H18N5O13P3 — CID 174741919

IUPAC(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O3.H5O10P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10;1-11(2,3)9-13(7,8)10-12(4,5)6/h3-6,10,16-17H,1-2H2,(H2,11,12,13);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t5-,6+,10+;/m0./s1
InChIKeyNTEUJWCSCBRZPA-BXXYBDJJSA-N
MW509.20 g/mol
LogP-1.65
Rot. Bonds6

About (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate (PubChem CID 174741919) has the molecular formula C10H18N5O13P3 and a molecular weight of 509.20 g/mol. Its IUPAC name is (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate.

Molecular Properties

Compound Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
PubChem CID174741919
Molecular FormulaC10H18N5O13P3
Molecular Weight509.20 g/mol
Exact Mass509.01
IUPAC Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O3.H5O10P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10;1-11(2,3)9-13(7,8)10-12(4,5)6/h3-6,10,16-17H,1-2H2,(H2,11,12,13);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t5-,6+,10+;/m0./s1
InChIKeyNTEUJWCSCBRZPA-BXXYBDJJSA-N
XLogP-1.65
TPSA290.13 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.20
LogP ≤ 5-1.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
[(E)-2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]ethenyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 25150993
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
[[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
The IUPAC name of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate (CID 174741919) is (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate.
What is the SMILES notation for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
The canonical SMILES for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
The InChIKey is NTEUJWCSCBRZPA-BXXYBDJJSA-N. The full InChI is InChI=1S/C10H13N5O3.H5O10P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10;1-11(2,3)9-13(7,8)10-12(4,5)6/h3-6,10,16-17H,1-2H2,(H2,11,12,13);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t5-,6+,10+;/m0./s1.
What are the key properties of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate?
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate has a molecular weight of 509.20 g/mol, XLogP of -1.65, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate is sourced from PubChem (CID 174741919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).