[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid

C13H19N4O7P — CID 59796139

IUPAC[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid
SMILESC[C@]1(OCP(=O)(O)O)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O
InChIInChI=1S/C13H19N4O7P/c1-12(19)10(18)13(2,23-6-25(20,21)22)24-11(12)17-4-3-7-8(14)15-5-16-9(7)17/h3-5,10-11,18-19H,6H2,1-2H3,(H2,14,15,16)(H2,20,21,22)/t10?,11-,12-,13+/m1/s1
InChIKeyRLDWRVXMMUDXPY-HYWTVENDSA-N
MW374.29 g/mol
LogP-0.48
Rot. Bonds4

About [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid (PubChem CID 59796139) has the molecular formula C13H19N4O7P and a molecular weight of 374.29 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid
PubChem CID59796139
Molecular FormulaC13H19N4O7P
Molecular Weight374.29 g/mol
Exact Mass374.10
IUPAC Name[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid
SMILESC[C@]1(OCP(=O)(O)O)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O
InChIInChI=1S/C13H19N4O7P/c1-12(19)10(18)13(2,23-6-25(20,21)22)24-11(12)17-4-3-7-8(14)15-5-16-9(7)17/h3-5,10-11,18-19H,6H2,1-2H3,(H2,14,15,16)(H2,20,21,22)/t10?,11-,12-,13+/m1/s1
InChIKeyRLDWRVXMMUDXPY-HYWTVENDSA-N
XLogP-0.48
TPSA173.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198
[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 130468923
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-hydroxypropyl)-3-methyloxolane-3,4-diol
CID 71487534
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59645177
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154732909
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702569
CID 163456066
CID 163456066
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1,5-dimethylcyclopentane-1,2-diol
CID 175806544
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid (CID 59796139) is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid is C[C@]1(OCP(=O)(O)O)O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)C1O.
What is the InChIKey of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is RLDWRVXMMUDXPY-HYWTVENDSA-N. The full InChI is InChI=1S/C13H19N4O7P/c1-12(19)10(18)13(2,23-6-25(20,21)22)24-11(12)17-4-3-7-8(14)15-5-16-9(7)17/h3-5,10-11,18-19H,6H2,1-2H3,(H2,14,15,16)(H2,20,21,22)/t10?,11-,12-,13+/m1/s1.
What are the key properties of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid?
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 374.29 g/mol, XLogP of -0.48, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 59796139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).