9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione

C14H23N4O4PS — CID 3001865

IUPAC9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione
SMILESCC(C)OP(=O)(COCCn1cnc2c(=S)nc[nH]c21)OC(C)C
InChIInChI=1S/C14H23N4O4PS/c1-10(2)21-23(19,22-11(3)4)9-20-6-5-18-8-17-12-13(18)15-7-16-14(12)24/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16,24)
InChIKeyJPRGTXBJTQOKDC-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.51
Rot. Bonds9

About 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione

9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione (PubChem CID 3001865) has the molecular formula C14H23N4O4PS and a molecular weight of 374.40 g/mol. Its IUPAC name is 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione
PubChem CID3001865
Molecular FormulaC14H23N4O4PS
Molecular Weight374.40 g/mol
Exact Mass374.12
IUPAC Name9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione
SMILESCC(C)OP(=O)(COCCn1cnc2c(=S)nc[nH]c21)OC(C)C
InChIInChI=1S/C14H23N4O4PS/c1-10(2)21-23(19,22-11(3)4)9-20-6-5-18-8-17-12-13(18)15-7-16-14(12)24/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16,24)
InChIKeyJPRGTXBJTQOKDC-UHFFFAOYSA-N
XLogP3.51
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione?
The IUPAC name of 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione (CID 3001865) is 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione.
What is the SMILES notation for 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione?
The canonical SMILES for 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione is CC(C)OP(=O)(COCCn1cnc2c(=S)nc[nH]c21)OC(C)C.
What is the InChIKey of 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione?
The InChIKey is JPRGTXBJTQOKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O4PS/c1-10(2)21-23(19,22-11(3)4)9-20-6-5-18-8-17-12-13(18)15-7-16-14(12)24/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,16,24).
What are the key properties of 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione?
9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione has a molecular weight of 374.40 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]-3H-purine-6-thione is sourced from PubChem (CID 3001865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).