1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

C26H35N5O5 — CID 70079564

IUPAC1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(NCCC(CO)CO)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C26H35N5O5/c1-36-21-8-6-19(7-9-21)12-29-22-23(28-25(29)27-11-10-20(15-32)16-33)30(13-17-2-3-17)26(35)31(24(22)34)14-18-4-5-18/h6-9,17-18,20,32-33H,2-5,10-16H2,1H3,(H,27,28)
InChIKeyITPPVQMHNBTDRE-UHFFFAOYSA-N
MW497.60 g/mol
LogP1.64
Rot. Bonds13

About 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 70079564) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID70079564
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(NCCC(CO)CO)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C26H35N5O5/c1-36-21-8-6-19(7-9-21)12-29-22-23(28-25(29)27-11-10-20(15-32)16-33)30(13-17-2-3-17)26(35)31(24(22)34)14-18-4-5-18/h6-9,17-18,20,32-33H,2-5,10-16H2,1H3,(H,27,28)
InChIKeyITPPVQMHNBTDRE-UHFFFAOYSA-N
XLogP1.64
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 70079564) is 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is COc1ccc(Cn2c(NCCC(CO)CO)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1.
What is the InChIKey of 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is ITPPVQMHNBTDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-36-21-8-6-19(7-9-21)12-29-22-23(28-25(29)27-11-10-20(15-32)16-33)30(13-17-2-3-17)26(35)31(24(22)34)14-18-4-5-18/h6-9,17-18,20,32-33H,2-5,10-16H2,1H3,(H,27,28).
What are the key properties of 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 497.60 g/mol, XLogP of 1.64, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(cyclopropylmethyl)-8-[[4-hydroxy-3-(hydroxymethyl)butyl]amino]-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 70079564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).