[(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol

C11H12ClIN4O2 — CID 88578748

IUPAC[(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
SMILESNc1nc(Cl)c2c(I)cn([C@H]3CC[C@@H](CO)O3)c2n1
InChIInChI=1S/C11H12ClIN4O2/c12-9-8-6(13)3-17(10(8)16-11(14)15-9)7-2-1-5(4-18)19-7/h3,5,7,18H,1-2,4H2,(H2,14,15,16)/t5-,7+/m0/s1
InChIKeyISAMPJIUGKDSFR-CAHLUQPWSA-N
MW394.60 g/mol
LogP1.94
Rot. Bonds2

About [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol

[(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol (PubChem CID 88578748) has the molecular formula C11H12ClIN4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
PubChem CID88578748
Molecular FormulaC11H12ClIN4O2
Molecular Weight394.60 g/mol
Exact Mass393.97
IUPAC Name[(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
SMILESNc1nc(Cl)c2c(I)cn([C@H]3CC[C@@H](CO)O3)c2n1
InChIInChI=1S/C11H12ClIN4O2/c12-9-8-6(13)3-17(10(8)16-11(14)15-9)7-2-1-5(4-18)19-7/h3,5,7,18H,1-2,4H2,(H2,14,15,16)/t5-,7+/m0/s1
InChIKeyISAMPJIUGKDSFR-CAHLUQPWSA-N
XLogP1.94
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol (CID 88578748) is [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol is Nc1nc(Cl)c2c(I)cn([C@H]3CC[C@@H](CO)O3)c2n1.
What is the InChIKey of [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The InChIKey is ISAMPJIUGKDSFR-CAHLUQPWSA-N. The full InChI is InChI=1S/C11H12ClIN4O2/c12-9-8-6(13)3-17(10(8)16-11(14)15-9)7-2-1-5(4-18)19-7/h3,5,7,18H,1-2,4H2,(H2,14,15,16)/t5-,7+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
[(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol has a molecular weight of 394.60 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol is sourced from PubChem (CID 88578748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).