7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C11H12IN3O4 — CID 135976350

IUPAC7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(C3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C11H12IN3O4/c12-1-5-8(16)9(17)10(19-5)4-2-13-7-6(4)14-3-15-11(7)18/h2-3,5,8-10,13,16-17H,1H2,(H,14,15,18)/t5-,8-,9-,10?/m1/s1
InChIKeyFKFBWNDSWWYBKW-LIHGLPLCSA-N
MW377.14 g/mol
LogP-0.15
Rot. Bonds2

About 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135976350) has the molecular formula C11H12IN3O4 and a molecular weight of 377.14 g/mol. Its IUPAC name is 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135976350
Molecular FormulaC11H12IN3O4
Molecular Weight377.14 g/mol
Exact Mass376.99
IUPAC Name7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(C3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C11H12IN3O4/c12-1-5-8(16)9(17)10(19-5)4-2-13-7-6(4)14-3-15-11(7)18/h2-3,5,8-10,13,16-17H,1H2,(H,14,15,18)/t5-,8-,9-,10?/m1/s1
InChIKeyFKFBWNDSWWYBKW-LIHGLPLCSA-N
XLogP-0.15
TPSA111.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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((2R,3R,4S,5S)-3,4-Dihydroxy-5-(4-oxo-4,5-dihydro-1H-pyrrolo(3,2-d)pyrimidin-7-yl)-2-pyrrolidinyl)methyl dihydrogen phosphate
CID 135509110
Forodesine Hydrochloride
CID 135449327
7-((2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135407786
9-Deazainosine
CID 135483765
7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(tritio)methyl]pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135620613
7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136144120
2-Amino-7-(tetrahydro-furan-2-ylmethyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135552950
7-((2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135950240
7-((2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135966076
(R)-7-((2S,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-2-yl)-3H-pyrrolo[3,2-d]pyrimidin-4(7H)-one
CID 135965877

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135976350) is 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(C3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is FKFBWNDSWWYBKW-LIHGLPLCSA-N. The full InChI is InChI=1S/C11H12IN3O4/c12-1-5-8(16)9(17)10(19-5)4-2-13-7-6(4)14-3-15-11(7)18/h2-3,5,8-10,13,16-17H,1H2,(H,14,15,18)/t5-,8-,9-,10?/m1/s1.
What are the key properties of 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 377.14 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135976350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).