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

C12H19N5O3 — CID 66806171

IUPAC[(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-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](Nc3ncnc(N)n3)[C@@H]2O1
InChIInChI=1S/C12H19N5O3/c1-12(2)19-8-6(4-18)3-7(9(8)20-12)16-11-15-5-14-10(13)17-11/h5-9,18H,3-4H2,1-2H3,(H3,13,14,15,16,17)/t6-,7-,8-,9+/m1/s1
InChIKeyKJGMKRGEZGBWCD-BGZDPUMWSA-N
MW281.32 g/mol
LogP-0.23
Rot. Bonds3

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

[(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 66806171) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-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-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID66806171
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name[(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-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](Nc3ncnc(N)n3)[C@@H]2O1
InChIInChI=1S/C12H19N5O3/c1-12(2)19-8-6(4-18)3-7(9(8)20-12)16-11-15-5-14-10(13)17-11/h5-9,18H,3-4H2,1-2H3,(H3,13,14,15,16,17)/t6-,7-,8-,9+/m1/s1
InChIKeyKJGMKRGEZGBWCD-BGZDPUMWSA-N
XLogP-0.23
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-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-[(4-amino-1,3,5-triazin-2-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-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 66806171) is [(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-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-[(4-amino-1,3,5-triazin-2-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-[(4-amino-1,3,5-triazin-2-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](Nc3ncnc(N)n3)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is KJGMKRGEZGBWCD-BGZDPUMWSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-12(2)19-8-6(4-18)3-7(9(8)20-12)16-11-15-5-14-10(13)17-11/h5-9,18H,3-4H2,1-2H3,(H3,13,14,15,16,17)/t6-,7-,8-,9+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 281.32 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[(4-amino-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 66806171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).