(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

C28H34N4O4 — CID 118122654

IUPAC(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cn(C)c3nc(N)ncc23)OC1=O
InChIInChI=1S/C28H34N4O4/c1-16-5-8-22-27(2,10-9-23(34)28(22,3)15-33)21(16)7-6-17-11-19(36-25(17)35)12-18-14-32(4)24-20(18)13-30-26(29)31-24/h6-7,11-14,21-23,33-34H,1,5,8-10,15H2,2-4H3,(H2,29,30,31)/b7-6+,19-12+/t21?,22?,23-,27-,28+/m1/s1
InChIKeyZDXKQMPIIFORLI-DHIDTKGESA-N
MW490.60 g/mol
LogP3.67
Rot. Bonds4

About (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122654) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
PubChem CID118122654
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cn(C)c3nc(N)ncc23)OC1=O
InChIInChI=1S/C28H34N4O4/c1-16-5-8-22-27(2,10-9-23(34)28(22,3)15-33)21(16)7-6-17-11-19(36-25(17)35)12-18-14-32(4)24-20(18)13-30-26(29)31-24/h6-7,11-14,21-23,33-34H,1,5,8-10,15H2,2-4H3,(H2,29,30,31)/b7-6+,19-12+/t21?,22?,23-,27-,28+/m1/s1
InChIKeyZDXKQMPIIFORLI-DHIDTKGESA-N
XLogP3.67
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?
The IUPAC name of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (CID 118122654) is (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cn(C)c3nc(N)ncc23)OC1=O.
What is the InChIKey of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?
The InChIKey is ZDXKQMPIIFORLI-DHIDTKGESA-N. The full InChI is InChI=1S/C28H34N4O4/c1-16-5-8-22-27(2,10-9-23(34)28(22,3)15-33)21(16)7-6-17-11-19(36-25(17)35)12-18-14-32(4)24-20(18)13-30-26(29)31-24/h6-7,11-14,21-23,33-34H,1,5,8-10,15H2,2-4H3,(H2,29,30,31)/b7-6+,19-12+/t21?,22?,23-,27-,28+/m1/s1.
What are the key properties of (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?
(5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 490.60 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(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-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).