(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate

C30H73N10O19P3 — CID 173051144

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate
SMILESCN(C)CCO.CN(C)CCO.CN(C)CCO.CN(C)CCO.CN(C)CCO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O4.5C4H11NO.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*1-5(2)3-4-6;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*6H,3-4H2,1-2H3;(H,7,8)(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKeyTZTYLDPDPWZPIK-QCSRICIXSA-N
MW970.89 g/mol
LogP-4.97
Rot. Bonds16

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate (PubChem CID 173051144) has the molecular formula C30H73N10O19P3 and a molecular weight of 970.89 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate
PubChem CID173051144
Molecular FormulaC30H73N10O19P3
Molecular Weight970.89 g/mol
Exact Mass970.43
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate
SMILESCN(C)CCO.CN(C)CCO.CN(C)CCO.CN(C)CCO.CN(C)CCO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H13N5O4.5C4H11NO.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*1-5(2)3-4-6;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*6H,3-4H2,1-2H3;(H,7,8)(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKeyTZTYLDPDPWZPIK-QCSRICIXSA-N
XLogP-4.97
TPSA427.71 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.89
LogP ≤ 5-4.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 173051569
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(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
[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 87375418
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
[[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate (CID 173051144) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate is CN(C)CCO.CN(C)CCO.CN(C)CCO.CN(C)CCO.CN(C)CCO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate?
The InChIKey is TZTYLDPDPWZPIK-QCSRICIXSA-N. The full InChI is InChI=1S/C10H13N5O4.5C4H11NO.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*1-5(2)3-4-6;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*6H,3-4H2,1-2H3;(H,7,8)(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,10-;;;;;;/m1....../s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate has a molecular weight of 970.89 g/mol, XLogP of -4.97, 16 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate is sourced from PubChem (CID 173051144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).