(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C12H15N3O5 — CID 3010380

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCOc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O5/c1-19-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)20-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8-,9-,12-/m1/s1
InChIKeyYSHDAMLQPKTCBM-MFYTUXHUSA-N
MW281.27 g/mol
LogP-0.95
Rot. Bonds3

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 3010380) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID3010380
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCOc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O5/c1-19-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)20-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8-,9-,12-/m1/s1
InChIKeyYSHDAMLQPKTCBM-MFYTUXHUSA-N
XLogP-0.95
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 3010380) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is COc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is YSHDAMLQPKTCBM-MFYTUXHUSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-19-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)20-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 281.27 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 3010380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).