[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

C12H17N4O7P — CID 71199518

IUPAC[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESC[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](COP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H17N4O7P/c1-12(18)8(17)7(4-22-24(19,20)21)23-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-18H,4H2,1H3,(H2,13,14,15)(H2,19,20,21)/t7-,8-,11?,12-/m1/s1
InChIKeyUVONPTYDGJLRPH-QUMRWOPLSA-N
MW360.26 g/mol
LogP-0.87
Rot. Bonds4

About [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71199518) has the molecular formula C12H17N4O7P and a molecular weight of 360.26 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
PubChem CID71199518
Molecular FormulaC12H17N4O7P
Molecular Weight360.26 g/mol
Exact Mass360.08
IUPAC Name[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESC[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](COP(=O)(O)O)[C@H]1O
InChIInChI=1S/C12H17N4O7P/c1-12(18)8(17)7(4-22-24(19,20)21)23-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-18H,4H2,1H3,(H2,13,14,15)(H2,19,20,21)/t7-,8-,11?,12-/m1/s1
InChIKeyUVONPTYDGJLRPH-QUMRWOPLSA-N
XLogP-0.87
TPSA173.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 71199518) is [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is C[C@]1(O)C(n2ccc3c(N)ncnc32)O[C@H](COP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UVONPTYDGJLRPH-QUMRWOPLSA-N. The full InChI is InChI=1S/C12H17N4O7P/c1-12(18)8(17)7(4-22-24(19,20)21)23-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-18H,4H2,1H3,(H2,13,14,15)(H2,19,20,21)/t7-,8-,11?,12-/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 360.26 g/mol, XLogP of -0.87, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71199518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).