[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol

C12H13N3O4 — CID 87571733

IUPAC[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCOc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2O[C@@H]21
InChIInChI=1S/C12H13N3O4/c1-17-11-6-2-3-15(10(6)13-5-14-11)12-9-8(19-9)7(4-16)18-12/h2-3,5,7-9,12,16H,4H2,1H3/t7-,8-,9+,12-/m1/s1
InChIKeyVPKUPYVHLLOXDQ-KZFFXBSXSA-N
MW263.25 g/mol
LogP0.10
Rot. Bonds3

About [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol

[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 87571733) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID87571733
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCOc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2O[C@@H]21
InChIInChI=1S/C12H13N3O4/c1-17-11-6-2-3-15(10(6)13-5-14-11)12-9-8(19-9)7(4-16)18-12/h2-3,5,7-9,12,16H,4H2,1H3/t7-,8-,9+,12-/m1/s1
InChIKeyVPKUPYVHLLOXDQ-KZFFXBSXSA-N
XLogP0.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol with MolForge

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Related Compounds

(2R,3S,5S)-5-(hydroxymethyl)-2-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 162472566
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
1-[(1S,2R,4R,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methoxypyrimidin-2-one
CID 21145533
(2S,3S,4S,5R)-2-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171395803
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 177297084
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
7-cyclohexyl-4-methoxypyrrolo[2,3-d]pyrimidine
CID 154947058
(2R,3R,4S,5S)-4-amino-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 10891691
(2R,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol (CID 87571733) is [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol is COc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@H]2O[C@@H]21.
What is the InChIKey of [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is VPKUPYVHLLOXDQ-KZFFXBSXSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-17-11-6-2-3-15(10(6)13-5-14-11)12-9-8(19-9)7(4-16)18-12/h2-3,5,7-9,12,16H,4H2,1H3/t7-,8-,9+,12-/m1/s1.
What are the key properties of [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol?
[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 263.25 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 87571733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).