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

C15H26N5O14P3 — CID 174874829

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
SMILESC=C(C)CC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H21N5O4.H5O10P3/c1-8(2)3-4-15(12(23)11(22)9(5-21)24-15)20-7-19-10-13(16)17-6-18-14(10)20;1-11(2,3)9-13(7,8)10-12(4,5)6/h6-7,9,11-12,21-23H,1,3-5H2,2H3,(H2,16,17,18);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t9-,11-,12-,15-;/m1./s1
InChIKeySSHOGOPBCSWGRS-DNBRLMRSSA-N
MW593.32 g/mol
LogP-1.16
Rot. Bonds9

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate (PubChem CID 174874829) has the molecular formula C15H26N5O14P3 and a molecular weight of 593.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
PubChem CID174874829
Molecular FormulaC15H26N5O14P3
Molecular Weight593.32 g/mol
Exact Mass593.07
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
SMILESC=C(C)CC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C15H21N5O4.H5O10P3/c1-8(2)3-4-15(12(23)11(22)9(5-21)24-15)20-7-19-10-13(16)17-6-18-14(10)20;1-11(2,3)9-13(7,8)10-12(4,5)6/h6-7,9,11-12,21-23H,1,3-5H2,2H3,(H2,16,17,18);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t9-,11-,12-,15-;/m1./s1
InChIKeySSHOGOPBCSWGRS-DNBRLMRSSA-N
XLogP-1.16
TPSA310.36 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.32
LogP ≤ 5-1.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid
CID 70465334
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
CID 175857754
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87114245
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-bromothiophen-3-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118038550

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate (CID 174874829) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate is C=C(C)CC[C@@]1(n2cnc3c(N)ncnc32)O[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)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
The InChIKey is SSHOGOPBCSWGRS-DNBRLMRSSA-N. The full InChI is InChI=1S/C15H21N5O4.H5O10P3/c1-8(2)3-4-15(12(23)11(22)9(5-21)24-15)20-7-19-10-13(16)17-6-18-14(10)20;1-11(2,3)9-13(7,8)10-12(4,5)6/h6-7,9,11-12,21-23H,1,3-5H2,2H3,(H2,16,17,18);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t9-,11-,12-,15-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate has a molecular weight of 593.32 g/mol, XLogP of -1.16, 9 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate is sourced from PubChem (CID 174874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).