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

C20H53N10O19P3 — CID 173051569

IUPACpentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
SMILESNCCO.NCCO.NCCO.NCCO.NCCO.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/C10H13N5O4.5C2H7NO.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*3-1-2-4;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*4H,1-3H2;(H,7,8)(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKeyVCSAGTFUHDYZGE-QCSRICIXSA-N
MW830.62 g/mol
LogP-7.99
Rot. Bonds11

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

pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate (PubChem CID 173051569) has the molecular formula C20H53N10O19P3 and a molecular weight of 830.62 g/mol. Its IUPAC name is pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate.

Molecular Properties

Compound Namepentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
PubChem CID173051569
Molecular FormulaC20H53N10O19P3
Molecular Weight830.62 g/mol
Exact Mass830.27
IUPAC Namepentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
SMILESNCCO.NCCO.NCCO.NCCO.NCCO.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/C10H13N5O4.5C2H7NO.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*3-1-2-4;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*4H,1-3H2;(H,7,8)(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,10-;;;;;;/m1....../s1
InChIKeyVCSAGTFUHDYZGE-QCSRICIXSA-N
XLogP-7.99
TPSA541.61 Ų
H-Bond Donors19
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.62
LogP ≤ 5-7.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;[hydroxy(phosphonooxy)phosphoryl]oxymethyl phosphono hydrogen phosphate
CID 87556683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;pentakis(2-(dimethylamino)ethanol);diphosphono hydrogen phosphate
CID 173051144
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
(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,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 pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
The IUPAC name of pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate (CID 173051569) is pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate.
What is the SMILES notation for pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
The canonical SMILES for pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate is NCCO.NCCO.NCCO.NCCO.NCCO.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 pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
The InChIKey is VCSAGTFUHDYZGE-QCSRICIXSA-N. The full InChI is InChI=1S/C10H13N5O4.5C2H7NO.H5O10P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;5*3-1-2-4;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*4H,1-3H2;(H,7,8)(H2,1,2,3)(H2,4,5,6)/t4-,6-,7-,10-;;;;;;/m1....../s1.
What are the key properties of pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate has a molecular weight of 830.62 g/mol, XLogP of -7.99, 11 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-aminoethanol);(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;diphosphono hydrogen phosphate is sourced from PubChem (CID 173051569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).