1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione

C10H13IN2O4 — CID 512161

IUPAC1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1I
InChIInChI=1S/C10H13IN2O4/c11-7-2-13(9(17)12-8(7)16)4-10(5-15)1-6(10)3-14/h2,6,14-15H,1,3-5H2,(H,12,16,17)/t6-,10-/m0/s1
InChIKeyJSGIWNISLYMYGA-WKEGUHRASA-N
MW352.13 g/mol
LogP-0.87
Rot. Bonds4

About 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione

1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione (PubChem CID 512161) has the molecular formula C10H13IN2O4 and a molecular weight of 352.13 g/mol. Its IUPAC name is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione
PubChem CID512161
Molecular FormulaC10H13IN2O4
Molecular Weight352.13 g/mol
Exact Mass351.99
IUPAC Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1I
InChIInChI=1S/C10H13IN2O4/c11-7-2-13(9(17)12-8(7)16)4-10(5-15)1-6(10)3-14/h2,6,14-15H,1,3-5H2,(H,12,16,17)/t6-,10-/m0/s1
InChIKeyJSGIWNISLYMYGA-WKEGUHRASA-N
XLogP-0.87
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione (CID 512161) is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(C[C@]2(CO)C[C@H]2CO)cc1I.
What is the InChIKey of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is JSGIWNISLYMYGA-WKEGUHRASA-N. The full InChI is InChI=1S/C10H13IN2O4/c11-7-2-13(9(17)12-8(7)16)4-10(5-15)1-6(10)3-14/h2,6,14-15H,1,3-5H2,(H,12,16,17)/t6-,10-/m0/s1.
What are the key properties of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione?
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 352.13 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 512161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).