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

C13H18IN3O3 — CID 86618721

IUPAC[(3aS,4R,6R,6aR)-4-[(6-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](Nc3cc(I)ncn3)[C@@H]2O1
InChIInChI=1S/C13H18IN3O3/c1-13(2)19-11-7(5-18)3-8(12(11)20-13)17-10-4-9(14)15-6-16-10/h4,6-8,11-12,18H,3,5H2,1-2H3,(H,15,16,17)/t7-,8-,11-,12+/m1/s1
InChIKeyYYYICVSEJYKFFO-VNOQCFOKSA-N
MW391.21 g/mol
LogP1.39
Rot. Bonds3

About [(3aS,4R,6R,6aR)-4-[(6-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-[(6-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 86618721) has the molecular formula C13H18IN3O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[(6-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-[(6-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID86618721
Molecular FormulaC13H18IN3O3
Molecular Weight391.21 g/mol
Exact Mass391.04
IUPAC Name[(3aS,4R,6R,6aR)-4-[(6-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](Nc3cc(I)ncn3)[C@@H]2O1
InChIInChI=1S/C13H18IN3O3/c1-13(2)19-11-7(5-18)3-8(12(11)20-13)17-10-4-9(14)15-6-16-10/h4,6-8,11-12,18H,3,5H2,1-2H3,(H,15,16,17)/t7-,8-,11-,12+/m1/s1
InChIKeyYYYICVSEJYKFFO-VNOQCFOKSA-N
XLogP1.39
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[(6-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-[(6-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 86618721) is [(3aS,4R,6R,6aR)-4-[(6-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-[(6-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-[(6-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](Nc3cc(I)ncn3)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[(6-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is YYYICVSEJYKFFO-VNOQCFOKSA-N. The full InChI is InChI=1S/C13H18IN3O3/c1-13(2)19-11-7(5-18)3-8(12(11)20-13)17-10-4-9(14)15-6-16-10/h4,6-8,11-12,18H,3,5H2,1-2H3,(H,15,16,17)/t7-,8-,11-,12+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[(6-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-[(6-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 391.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[(6-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 86618721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).