[3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate

C20H27ClN5O9P — CID 57320264

IUPAC[3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate
SMILESCCOP(=O)(COC(COC(C)=O)COC1(c2nc(NC=O)nc(Cl)c2NC=O)C=CC=N1)OCC
InChIInChI=1S/C20H27ClN5O9P/c1-4-34-36(30,35-5-2)13-32-15(9-31-14(3)29)10-33-20(7-6-8-24-20)17-16(22-11-27)18(21)26-19(25-17)23-12-28/h6-8,11-12,15H,4-5,9-10,13H2,1-3H3,(H,22,27)(H,23,25,26,28)
InChIKeyNVTLXPPPAJQOTR-UHFFFAOYSA-N
MW547.89 g/mol
LogP2.25
Rot. Bonds17

About [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate

[3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate (PubChem CID 57320264) has the molecular formula C20H27ClN5O9P and a molecular weight of 547.89 g/mol. Its IUPAC name is [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate.

Molecular Properties

Compound Name[3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate
PubChem CID57320264
Molecular FormulaC20H27ClN5O9P
Molecular Weight547.89 g/mol
Exact Mass547.12
IUPAC Name[3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate
SMILESCCOP(=O)(COC(COC(C)=O)COC1(c2nc(NC=O)nc(Cl)c2NC=O)C=CC=N1)OCC
InChIInChI=1S/C20H27ClN5O9P/c1-4-34-36(30,35-5-2)13-32-15(9-31-14(3)29)10-33-20(7-6-8-24-20)17-16(22-11-27)18(21)26-19(25-17)23-12-28/h6-8,11-12,15H,4-5,9-10,13H2,1-3H3,(H,22,27)(H,23,25,26,28)
InChIKeyNVTLXPPPAJQOTR-UHFFFAOYSA-N
XLogP2.25
TPSA176.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.89
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
The IUPAC name of [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate (CID 57320264) is [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate.
What is the SMILES notation for [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
The canonical SMILES for [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate is CCOP(=O)(COC(COC(C)=O)COC1(c2nc(NC=O)nc(Cl)c2NC=O)C=CC=N1)OCC.
What is the InChIKey of [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
The InChIKey is NVTLXPPPAJQOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN5O9P/c1-4-34-36(30,35-5-2)13-32-15(9-31-14(3)29)10-33-20(7-6-8-24-20)17-16(22-11-27)18(21)26-19(25-17)23-12-28/h6-8,11-12,15H,4-5,9-10,13H2,1-3H3,(H,22,27)(H,23,25,26,28).
What are the key properties of [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate?
[3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate has a molecular weight of 547.89 g/mol, XLogP of 2.25, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6-chloro-2,5-diformamidopyrimidin-4-yl)pyrrol-2-yl]oxy-2-(diethoxyphosphorylmethoxy)propyl] acetate is sourced from PubChem (CID 57320264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).