5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

C10H13IN2O6 — CID 70453049

IUPAC5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C(O)C(O)[C@H](CO)[C@@H]2O)cc1I
InChIInChI=1S/C10H13IN2O6/c11-4-1-13(10(19)12-9(4)18)5-6(15)3(2-14)7(16)8(5)17/h1,3,5-8,14-17H,2H2,(H,12,18,19)/t3-,5+,6+,7?,8?/m1/s1
InChIKeyGXNDTVZMNUYDPJ-LAUAQRSYSA-N
MW384.13 g/mol
LogP-2.61
Rot. Bonds2

About 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione (PubChem CID 70453049) has the molecular formula C10H13IN2O6 and a molecular weight of 384.13 g/mol. Its IUPAC name is 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
PubChem CID70453049
Molecular FormulaC10H13IN2O6
Molecular Weight384.13 g/mol
Exact Mass383.98
IUPAC Name5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C(O)C(O)[C@H](CO)[C@@H]2O)cc1I
InChIInChI=1S/C10H13IN2O6/c11-4-1-13(10(19)12-9(4)18)5-6(15)3(2-14)7(16)8(5)17/h1,3,5-8,14-17H,2H2,(H,12,18,19)/t3-,5+,6+,7?,8?/m1/s1
InChIKeyGXNDTVZMNUYDPJ-LAUAQRSYSA-N
XLogP-2.61
TPSA135.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 88675020
1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
CID 18950462
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 135073327
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 70452843
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 170453432
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione
CID 10406438
1-[6-(hydroxymethyl)-1,4-oxathian-3-yl]-5-iodopyrimidine-2,4-dione
CID 70292582

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The IUPAC name of 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione (CID 70453049) is 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2C(O)C(O)[C@H](CO)[C@@H]2O)cc1I.
What is the InChIKey of 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The InChIKey is GXNDTVZMNUYDPJ-LAUAQRSYSA-N. The full InChI is InChI=1S/C10H13IN2O6/c11-4-1-13(10(19)12-9(4)18)5-6(15)3(2-14)7(16)8(5)17/h1,3,5-8,14-17H,2H2,(H,12,18,19)/t3-,5+,6+,7?,8?/m1/s1.
What are the key properties of 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione has a molecular weight of 384.13 g/mol, XLogP of -2.61, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70453049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).