[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid

C21H25N6O9PS — CID 68979681

IUPAC[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid
SMILESCC(C)OC(=O)OCC(OC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1)P(=O)(O)O
InChIInChI=1S/C21H25N6O9PS/c1-12(2)35-20(28)34-9-15(37(31,32)33)36-21(7-8-21)10-26-11-23-16-17(26)24-19(22)25-18(16)38-14-5-3-13(4-6-14)27(29)30/h3-6,11-12,15H,7-10H2,1-2H3,(H2,22,24,25)(H2,31,32,33)
InChIKeyFZJPDLHROJYGKS-UHFFFAOYSA-N
MW568.51 g/mol
LogP3.08
Rot. Bonds11

About [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid

[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid (PubChem CID 68979681) has the molecular formula C21H25N6O9PS and a molecular weight of 568.51 g/mol. Its IUPAC name is [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid
PubChem CID68979681
Molecular FormulaC21H25N6O9PS
Molecular Weight568.51 g/mol
Exact Mass568.11
IUPAC Name[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid
SMILESCC(C)OC(=O)OCC(OC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1)P(=O)(O)O
InChIInChI=1S/C21H25N6O9PS/c1-12(2)35-20(28)34-9-15(37(31,32)33)36-21(7-8-21)10-26-11-23-16-17(26)24-19(22)25-18(16)38-14-5-3-13(4-6-14)27(29)30/h3-6,11-12,15H,7-10H2,1-2H3,(H2,22,24,25)(H2,31,32,33)
InChIKeyFZJPDLHROJYGKS-UHFFFAOYSA-N
XLogP3.08
TPSA215.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?
The IUPAC name of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid (CID 68979681) is [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid.
What is the SMILES notation for [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?
The canonical SMILES for [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid is CC(C)OC(=O)OCC(OC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1)P(=O)(O)O.
What is the InChIKey of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?
The InChIKey is FZJPDLHROJYGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O9PS/c1-12(2)35-20(28)34-9-15(37(31,32)33)36-21(7-8-21)10-26-11-23-16-17(26)24-19(22)25-18(16)38-14-5-3-13(4-6-14)27(29)30/h3-6,11-12,15H,7-10H2,1-2H3,(H2,22,24,25)(H2,31,32,33).
What are the key properties of [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid?
[1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid has a molecular weight of 568.51 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-2-propan-2-yloxycarbonyloxyethyl]phosphonic acid is sourced from PubChem (CID 68979681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).