[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C11H16N4O10P2 — CID 175676082

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8(25-27(20,21)22)6(24-11)3-23-26(17,18)19/h1-2,4,6-8,11,16H,3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7-,8-,11-/m1/s1
InChIKeyJOEIWXQZHVUVKG-KCGFPETGSA-N
MW426.22 g/mol
LogP-1.14
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 175676082) has the molecular formula C11H16N4O10P2 and a molecular weight of 426.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID175676082
Molecular FormulaC11H16N4O10P2
Molecular Weight426.22 g/mol
Exact Mass426.03
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8(25-27(20,21)22)6(24-11)3-23-26(17,18)19/h1-2,4,6-8,11,16H,3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7-,8-,11-/m1/s1
InChIKeyJOEIWXQZHVUVKG-KCGFPETGSA-N
XLogP-1.14
TPSA219.71 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 175677559
[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53488433
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 70794656
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
CID 54046440
CID 131877550
CID 131877550
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 175676082) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is JOEIWXQZHVUVKG-KCGFPETGSA-N. The full InChI is InChI=1S/C11H16N4O10P2/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8(25-27(20,21)22)6(24-11)3-23-26(17,18)19/h1-2,4,6-8,11,16H,3H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 426.22 g/mol, XLogP of -1.14, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 175676082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).