(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one

C29H25N5O4 — CID 100980520

IUPAC(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one
SMILESO=C1O/C(=C\Cn2cnc3c(-n4cccc4)ncnc32)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H25N5O4/c35-29-26(37-18-22-11-5-2-6-12-22)25(36-17-21-9-3-1-4-10-21)23(38-29)13-16-34-20-32-24-27(30-19-31-28(24)34)33-14-7-8-15-33/h1-15,19-20,25-26H,16-18H2/b23-13-
InChIKeySZOLUZCMXHREFS-QRVIBDJDSA-N
MW507.55 g/mol
LogP4.23
Rot. Bonds9

About (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one

(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one (PubChem CID 100980520) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one.

Molecular Properties

Compound Name(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one
PubChem CID100980520
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one
SMILESO=C1O/C(=C\Cn2cnc3c(-n4cccc4)ncnc32)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H25N5O4/c35-29-26(37-18-22-11-5-2-6-12-22)25(36-17-21-9-3-1-4-10-21)23(38-29)13-16-34-20-32-24-27(30-19-31-28(24)34)33-14-7-8-15-33/h1-15,19-20,25-26H,16-18H2/b23-13-
InChIKeySZOLUZCMXHREFS-QRVIBDJDSA-N
XLogP4.23
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one?
The IUPAC name of (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one (CID 100980520) is (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one.
What is the SMILES notation for (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one?
The canonical SMILES for (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one is O=C1O/C(=C\Cn2cnc3c(-n4cccc4)ncnc32)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one?
The InChIKey is SZOLUZCMXHREFS-QRVIBDJDSA-N. The full InChI is InChI=1S/C29H25N5O4/c35-29-26(37-18-22-11-5-2-6-12-22)25(36-17-21-9-3-1-4-10-21)23(38-29)13-16-34-20-32-24-27(30-19-31-28(24)34)33-14-7-8-15-33/h1-15,19-20,25-26H,16-18H2/b23-13-.
What are the key properties of (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one?
(5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one has a molecular weight of 507.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3,4-bis(phenylmethoxy)-5-[2-(6-pyrrol-1-ylpurin-9-yl)ethylidene]oxolan-2-one is sourced from PubChem (CID 100980520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).