5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one

C16H26N4O4 — CID 90176315

IUPAC5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one
SMILESCCCCOC[C@H]1N[C@@H](c2cnc(N)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26N4O4/c1-4-5-6-22-8-10-12-13(24-16(2,3)23-12)11(19-10)9-7-18-15(17)20-14(9)21/h7,10-13,19H,4-6,8H2,1-3H3,(H3,17,18,20,21)/t10-,11+,12-,13+/m1/s1
InChIKeyORCSIEOCRQILOF-XQHKEYJVSA-N
MW338.41 g/mol
LogP0.70
Rot. Bonds6

About 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one

5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one (PubChem CID 90176315) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one
PubChem CID90176315
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one
SMILESCCCCOC[C@H]1N[C@@H](c2cnc(N)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26N4O4/c1-4-5-6-22-8-10-12-13(24-16(2,3)23-12)11(19-10)9-7-18-15(17)20-14(9)21/h7,10-13,19H,4-6,8H2,1-3H3,(H3,17,18,20,21)/t10-,11+,12-,13+/m1/s1
InChIKeyORCSIEOCRQILOF-XQHKEYJVSA-N
XLogP0.70
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158115
2-amino-5-[5-(hydroxymethyl)-4-(2-hydroxypropan-2-yloxy)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 123844202
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2-amino-5-(5-methylpyrrolidin-2-yl)-1H-pyrimidin-6-one
CID 144630147
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CID 158358779
ethyl 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-amino-1H-pyrrole-2-carboxylate
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[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
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(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 71056661
2-amino-6-(propoxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
CID 135674617
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one (CID 90176315) is 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one is CCCCOC[C@H]1N[C@@H](c2cnc(N)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one?
The InChIKey is ORCSIEOCRQILOF-XQHKEYJVSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-4-5-6-22-8-10-12-13(24-16(2,3)23-12)11(19-10)9-7-18-15(17)20-14(9)21/h7,10-13,19H,4-6,8H2,1-3H3,(H3,17,18,20,21)/t10-,11+,12-,13+/m1/s1.
What are the key properties of 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one?
5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one has a molecular weight of 338.41 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6R,6aR)-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 90176315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).