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

C18H18ClN3O4 — CID 122496949

IUPAC(2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18ClN3O4/c1-9-12-5-6-22(17(12)21-8-20-9)18-15(25)14(24)16(26-18)13(23)10-3-2-4-11(19)7-10/h2-8,13-16,18,23-25H,1H3/t13-,14-,15+,16+,18+/m0/s1
InChIKeyLGVXZUFDZPPYGN-ZNFSNMQZSA-N
MW375.81 g/mol
LogP1.75
Rot. Bonds3

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

(2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496949) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496949
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name(2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18ClN3O4/c1-9-12-5-6-22(17(12)21-8-20-9)18-15(25)14(24)16(26-18)13(23)10-3-2-4-11(19)7-10/h2-8,13-16,18,23-25H,1H3/t13-,14-,15+,16+,18+/m0/s1
InChIKeyLGVXZUFDZPPYGN-ZNFSNMQZSA-N
XLogP1.75
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496949) is (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is LGVXZUFDZPPYGN-ZNFSNMQZSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-9-12-5-6-22(17(12)21-8-20-9)18-15(25)14(24)16(26-18)13(23)10-3-2-4-11(19)7-10/h2-8,13-16,18,23-25H,1H3/t13-,14-,15+,16+,18+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 375.81 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).