(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate

C31H35Cl2F2N9O6 — CID 69238319

IUPAC(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
SMILESCCCCCn1c(=O)n(CCC(NC(=O)OCc2ccc(F)cc2F)n2c(=O)c3[nH]c(Cl)nc3n(CCCCC)c2=O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C31H35Cl2F2N9O6/c1-3-5-7-12-41-23-21(37-27(32)39-23)25(45)43(30(41)48)14-11-20(36-29(47)50-16-17-9-10-18(34)15-19(17)35)44-26(46)22-24(40-28(33)38-22)42(31(44)49)13-8-6-4-2/h9-10,15,20H,3-8,11-14,16H2,1-2H3,(H,36,47)(H,37,39)(H,38,40)
InChIKeyGUZJSSRCEAECTQ-UHFFFAOYSA-N
MW738.58 g/mol
LogP4.57
Rot. Bonds15

About (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate

(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate (PubChem CID 69238319) has the molecular formula C31H35Cl2F2N9O6 and a molecular weight of 738.58 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
PubChem CID69238319
Molecular FormulaC31H35Cl2F2N9O6
Molecular Weight738.58 g/mol
Exact Mass737.21
IUPAC Name(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
SMILESCCCCCn1c(=O)n(CCC(NC(=O)OCc2ccc(F)cc2F)n2c(=O)c3[nH]c(Cl)nc3n(CCCCC)c2=O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C31H35Cl2F2N9O6/c1-3-5-7-12-41-23-21(37-27(32)39-23)25(45)43(30(41)48)14-11-20(36-29(47)50-16-17-9-10-18(34)15-19(17)35)44-26(46)22-24(40-28(33)38-22)42(31(44)49)13-8-6-4-2/h9-10,15,20H,3-8,11-14,16H2,1-2H3,(H,36,47)(H,37,39)(H,38,40)
InChIKeyGUZJSSRCEAECTQ-UHFFFAOYSA-N
XLogP4.57
TPSA183.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.58
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The IUPAC name of (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate (CID 69238319) is (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate.
What is the SMILES notation for (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The canonical SMILES for (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate is CCCCCn1c(=O)n(CCC(NC(=O)OCc2ccc(F)cc2F)n2c(=O)c3[nH]c(Cl)nc3n(CCCCC)c2=O)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The InChIKey is GUZJSSRCEAECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2F2N9O6/c1-3-5-7-12-41-23-21(37-27(32)39-23)25(45)43(30(41)48)14-11-20(36-29(47)50-16-17-9-10-18(34)15-19(17)35)44-26(46)22-24(40-28(33)38-22)42(31(44)49)13-8-6-4-2/h9-10,15,20H,3-8,11-14,16H2,1-2H3,(H,36,47)(H,37,39)(H,38,40).
What are the key properties of (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
(2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate has a molecular weight of 738.58 g/mol, XLogP of 4.57, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl N-[1,3-bis(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate is sourced from PubChem (CID 69238319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).