1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione

C11H13IN2O4 — CID 10406438

IUPAC1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1I
InChIInChI=1S/C11H13IN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5-,7+,8+,11+/m1/s1
InChIKeyOFIPOVIYCXFAGB-PUZBXXCTSA-N
MW364.14 g/mol
LogP-0.55
Rot. Bonds2

About 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione

1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione (PubChem CID 10406438) has the molecular formula C11H13IN2O4 and a molecular weight of 364.14 g/mol. Its IUPAC name is 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione
PubChem CID10406438
Molecular FormulaC11H13IN2O4
Molecular Weight364.14 g/mol
Exact Mass363.99
IUPAC Name1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1I
InChIInChI=1S/C11H13IN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5-,7+,8+,11+/m1/s1
InChIKeyOFIPOVIYCXFAGB-PUZBXXCTSA-N
XLogP-0.55
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-4,5-bis(hydroxymethyl)cyclohexyl]-5-iodopyrimidine-2,4-dione
CID 18950462
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodopyrimidine-2,4-dione
CID 67045394
1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46217900
5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 70453049
1-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 67785008
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 22895138
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 135073327
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 19007161

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione (CID 10406438) is 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1I.
What is the InChIKey of 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is OFIPOVIYCXFAGB-PUZBXXCTSA-N. The full InChI is InChI=1S/C11H13IN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5-,7+,8+,11+/m1/s1.
What are the key properties of 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione?
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 364.14 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 10406438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).