[(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C13H18ClIN4O3 — CID 58570356

IUPAC[(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(N)nc(Cl)c3I)[C@@H]2O1
InChIInChI=1S/C13H18ClIN4O3/c1-13(2)21-8-5(4-20)3-6(9(8)22-13)17-11-7(15)10(14)18-12(16)19-11/h5-6,8-9,20H,3-4H2,1-2H3,(H3,16,17,18,19)/t5-,6-,8-,9+/m1/s1
InChIKeyDKIWXYKJSINVDY-GCXDCGAKSA-N
MW440.67 g/mol
LogP1.63
Rot. Bonds3

About [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570356) has the molecular formula C13H18ClIN4O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570356
Molecular FormulaC13H18ClIN4O3
Molecular Weight440.67 g/mol
Exact Mass440.01
IUPAC Name[(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(N)nc(Cl)c3I)[C@@H]2O1
InChIInChI=1S/C13H18ClIN4O3/c1-13(2)21-8-5(4-20)3-6(9(8)22-13)17-11-7(15)10(14)18-12(16)19-11/h5-6,8-9,20H,3-4H2,1-2H3,(H3,16,17,18,19)/t5-,6-,8-,9+/m1/s1
InChIKeyDKIWXYKJSINVDY-GCXDCGAKSA-N
XLogP1.63
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570356) is [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(N)nc(Cl)c3I)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is DKIWXYKJSINVDY-GCXDCGAKSA-N. The full InChI is InChI=1S/C13H18ClIN4O3/c1-13(2)21-8-5(4-20)3-6(9(8)22-13)17-11-7(15)10(14)18-12(16)19-11/h5-6,8-9,20H,3-4H2,1-2H3,(H3,16,17,18,19)/t5-,6-,8-,9+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 440.67 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[(2-amino-6-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 58570356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).