(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol

C12H13ClIN3O4 — CID 10550320

IUPAC(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13ClIN3O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(14)7-10(13)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1
InChIKeyARLVVNDAGKSXKV-WOUKDFQISA-N
MW425.61 g/mol
LogP0.95
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 10550320) has the molecular formula C12H13ClIN3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID10550320
Molecular FormulaC12H13ClIN3O4
Molecular Weight425.61 g/mol
Exact Mass424.96
IUPAC Name(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13ClIN3O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(14)7-10(13)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1
InChIKeyARLVVNDAGKSXKV-WOUKDFQISA-N
XLogP0.95
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol (CID 10550320) is (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol is COC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is ARLVVNDAGKSXKV-WOUKDFQISA-N. The full InChI is InChI=1S/C12H13ClIN3O4/c1-20-3-6-8(18)9(19)12(21-6)17-2-5(14)7-10(13)15-4-16-11(7)17/h2,4,6,8-9,12,18-19H,3H2,1H3/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 425.61 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10550320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).