(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C20H27N3O5 — CID 92611512

IUPAC(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOCc1ccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)o1
InChIInChI=1S/C20H27N3O5/c1-25-12-15-5-4-14(28-15)10-23-9-13-6-7-20(24,17(13)11-23)16-8-21-19(27-3)22-18(16)26-2/h4-5,8,13,17,24H,6-7,9-12H2,1-3H3/t13-,17+,20+/m0/s1
InChIKeyZXSQORQFDXBSTA-WSXQUGQNSA-N
MW389.45 g/mol
LogP1.96
Rot. Bonds7

About (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 92611512) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID92611512
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESCOCc1ccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)o1
InChIInChI=1S/C20H27N3O5/c1-25-12-15-5-4-14(28-15)10-23-9-13-6-7-20(24,17(13)11-23)16-8-21-19(27-3)22-18(16)26-2/h4-5,8,13,17,24H,6-7,9-12H2,1-3H3/t13-,17+,20+/m0/s1
InChIKeyZXSQORQFDXBSTA-WSXQUGQNSA-N
XLogP1.96
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 92611512) is (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is COCc1ccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)o1.
What is the InChIKey of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is ZXSQORQFDXBSTA-WSXQUGQNSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-25-12-15-5-4-14(28-15)10-23-9-13-6-7-20(24,17(13)11-23)16-8-21-19(27-3)22-18(16)26-2/h4-5,8,13,17,24H,6-7,9-12H2,1-3H3/t13-,17+,20+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
(3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 389.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(2,4-dimethoxypyrimidin-5-yl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 92611512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).