[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C12H19N5O9P2 — CID 155657046

IUPAC[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H19N5O9P2/c1-12(19)8(18)6(2-25-28(23,24)5-27(20,21)22)26-11(12)17-4-16-7-9(13)14-3-15-10(7)17/h3-4,6,8,11,18-19H,2,5H2,1H3,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1
InChIKeyNLBITQMIOYJGAJ-YUTYNTIBSA-N
MW439.26 g/mol
LogP-1.25
Rot. Bonds6

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155657046) has the molecular formula C12H19N5O9P2 and a molecular weight of 439.26 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155657046
Molecular FormulaC12H19N5O9P2
Molecular Weight439.26 g/mol
Exact Mass439.07
IUPAC Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H19N5O9P2/c1-12(19)8(18)6(2-25-28(23,24)5-27(20,21)22)26-11(12)17-4-16-7-9(13)14-3-15-10(7)17/h3-4,6,8,11,18-19H,2,5H2,1H3,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1
InChIKeyNLBITQMIOYJGAJ-YUTYNTIBSA-N
XLogP-1.25
TPSA223.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500439.26
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11168324
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
CID 21124738
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 91383278
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluorooxolane-3,4-diol
CID 170566022
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
sodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate
CID 74764864

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155657046) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is NLBITQMIOYJGAJ-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H19N5O9P2/c1-12(19)8(18)6(2-25-28(23,24)5-27(20,21)22)26-11(12)17-4-16-7-9(13)14-3-15-10(7)17/h3-4,6,8,11,18-19H,2,5H2,1H3,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 439.26 g/mol, XLogP of -1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155657046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).