3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one

C27H33N5O5 — CID 136992624

IUPAC3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2nn(C)c3nc(=O)[nH]c(N)c23)OC1=O
InChIInChI=1S/C27H33N5O5/c1-14-5-8-19-26(2,10-9-20(34)27(19,3)13-33)17(14)7-6-15-11-16(37-24(15)35)12-18-21-22(28)29-25(36)30-23(21)32(4)31-18/h6-7,11-12,17,19-20,33-34H,1,5,8-10,13H2,2-4H3,(H3,28,29,30,36)/b7-6+,16-12+/t17?,19?,20-,26-,27+/m1/s1
InChIKeyIUMSARKYCJSQKT-NZTCQADSSA-N
MW507.59 g/mol
LogP2.36
Rot. Bonds4

About 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one

3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 136992624) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID136992624
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2nn(C)c3nc(=O)[nH]c(N)c23)OC1=O
InChIInChI=1S/C27H33N5O5/c1-14-5-8-19-26(2,10-9-20(34)27(19,3)13-33)17(14)7-6-15-11-16(37-24(15)35)12-18-21-22(28)29-25(36)30-23(21)32(4)31-18/h6-7,11-12,17,19-20,33-34H,1,5,8-10,13H2,2-4H3,(H3,28,29,30,36)/b7-6+,16-12+/t17?,19?,20-,26-,27+/m1/s1
InChIKeyIUMSARKYCJSQKT-NZTCQADSSA-N
XLogP2.36
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one (CID 136992624) is 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2nn(C)c3nc(=O)[nH]c(N)c23)OC1=O.
What is the InChIKey of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is IUMSARKYCJSQKT-NZTCQADSSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-14-5-8-19-26(2,10-9-20(34)27(19,3)13-33)17(14)7-6-15-11-16(37-24(15)35)12-18-21-22(28)29-25(36)30-23(21)32(4)31-18/h6-7,11-12,17,19-20,33-34H,1,5,8-10,13H2,2-4H3,(H3,28,29,30,36)/b7-6+,16-12+/t17?,19?,20-,26-,27+/m1/s1.
What are the key properties of 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one?
3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 507.59 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-4-amino-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 136992624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).