[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid

C26H33N6O12PS — CID 91479054

IUPAC[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid
SMILESCC(C)OC(=O)OCC(COC(=O)OC(C)C)P(=O)(O)OOC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1
InChIInChI=1S/C26H33N6O12PS/c1-15(2)41-24(33)39-11-18(12-40-25(34)42-16(3)4)45(37,38)44-43-26(9-10-26)13-31-14-28-20-21(31)29-23(27)30-22(20)46-19-7-5-17(6-8-19)32(35)36/h5-8,14-16,18H,9-13H2,1-4H3,(H,37,38)(H2,27,29,30)
InChIKeyKFUBLBSMBDBJCU-UHFFFAOYSA-N
MW684.62 g/mol
LogP4.63
Rot. Bonds15

About [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid

[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid (PubChem CID 91479054) has the molecular formula C26H33N6O12PS and a molecular weight of 684.62 g/mol. Its IUPAC name is [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid.

Molecular Properties

Compound Name[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid
PubChem CID91479054
Molecular FormulaC26H33N6O12PS
Molecular Weight684.62 g/mol
Exact Mass684.16
IUPAC Name[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid
SMILESCC(C)OC(=O)OCC(COC(=O)OC(C)C)P(=O)(O)OOC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1
InChIInChI=1S/C26H33N6O12PS/c1-15(2)41-24(33)39-11-18(12-40-25(34)42-16(3)4)45(37,38)44-43-26(9-10-26)13-31-14-28-20-21(31)29-23(27)30-22(20)46-19-7-5-17(6-8-19)32(35)36/h5-8,14-16,18H,9-13H2,1-4H3,(H,37,38)(H2,27,29,30)
InChIKeyKFUBLBSMBDBJCU-UHFFFAOYSA-N
XLogP4.63
TPSA239.58 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid?
The IUPAC name of [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid (CID 91479054) is [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid.
What is the SMILES notation for [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid?
The canonical SMILES for [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid is CC(C)OC(=O)OCC(COC(=O)OC(C)C)P(=O)(O)OOC1(Cn2cnc3c(Sc4ccc([N+](=O)[O-])cc4)nc(N)nc32)CC1.
What is the InChIKey of [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid?
The InChIKey is KFUBLBSMBDBJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N6O12PS/c1-15(2)41-24(33)39-11-18(12-40-25(34)42-16(3)4)45(37,38)44-43-26(9-10-26)13-31-14-28-20-21(31)29-23(27)30-22(20)46-19-7-5-17(6-8-19)32(35)36/h5-8,14-16,18H,9-13H2,1-4H3,(H,37,38)(H2,27,29,30).
What are the key properties of [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid?
[1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid has a molecular weight of 684.62 g/mol, XLogP of 4.63, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-amino-6-(4-nitrophenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]peroxy-[1,3-bis(propan-2-yloxycarbonyloxy)propan-2-yl]phosphinic acid is sourced from PubChem (CID 91479054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).