tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid

C30H54N15O32P5 — CID 21120502

IUPACtris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/3C10H13N5O4.5H3O4P/c3*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*1-5(2,3)4/h3*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*(H3,1,2,3,4)/t3*4-,6-,7-,10-;;;;;/m111...../s1
InChIKeyGAVKEOJGMCAQBX-DSHASMNGSA-N
MW1291.70 g/mol
LogP-10.58
Rot. Bonds6

About tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid

tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid (PubChem CID 21120502) has the molecular formula C30H54N15O32P5 and a molecular weight of 1291.70 g/mol. Its IUPAC name is tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid.

Molecular Properties

Compound Nametris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
PubChem CID21120502
Molecular FormulaC30H54N15O32P5
Molecular Weight1291.70 g/mol
Exact Mass1291.17
IUPAC Nametris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/3C10H13N5O4.5H3O4P/c3*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*1-5(2,3)4/h3*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*(H3,1,2,3,4)/t3*4-,6-,7-,10-;;;;;/m111...../s1
InChIKeyGAVKEOJGMCAQBX-DSHASMNGSA-N
XLogP-10.58
TPSA807.42 Ų
H-Bond Donors27
H-Bond Acceptors32
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.70
LogP ≤ 5-10.58
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553

Frequently Asked Questions

What is the IUPAC name of tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid?
The IUPAC name of tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid (CID 21120502) is tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid.
What is the SMILES notation for tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid?
The canonical SMILES for tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid?
The InChIKey is GAVKEOJGMCAQBX-DSHASMNGSA-N. The full InChI is InChI=1S/3C10H13N5O4.5H3O4P/c3*11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*1-5(2,3)4/h3*2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*(H3,1,2,3,4)/t3*4-,6-,7-,10-;;;;;/m111...../s1.
What are the key properties of tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid?
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid has a molecular weight of 1291.70 g/mol, XLogP of -10.58, 6 rotatable bonds, 27 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid is sourced from PubChem (CID 21120502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).