3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine

C14H25FN7O4P — CID 10811258

IUPAC3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(C)OP(=O)(CO[C@H](CF)Cn1nnc2c(N)nc(N)nc21)OC(C)C
InChIInChI=1S/C14H25FN7O4P/c1-8(2)25-27(23,26-9(3)4)7-24-10(5-15)6-22-13-11(20-21-22)12(16)18-14(17)19-13/h8-10H,5-7H2,1-4H3,(H4,16,17,18,19)/t10-/m1/s1
InChIKeySICVSXKLZLMWKZ-SNVBAGLBSA-N
MW405.37 g/mol
LogP1.74
Rot. Bonds10

About 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine

3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 10811258) has the molecular formula C14H25FN7O4P and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID10811258
Molecular FormulaC14H25FN7O4P
Molecular Weight405.37 g/mol
Exact Mass405.17
IUPAC Name3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCC(C)OP(=O)(CO[C@H](CF)Cn1nnc2c(N)nc(N)nc21)OC(C)C
InChIInChI=1S/C14H25FN7O4P/c1-8(2)25-27(23,26-9(3)4)7-24-10(5-15)6-22-13-11(20-21-22)12(16)18-14(17)19-13/h8-10H,5-7H2,1-4H3,(H4,16,17,18,19)/t10-/m1/s1
InChIKeySICVSXKLZLMWKZ-SNVBAGLBSA-N
XLogP1.74
TPSA153.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(5,7-diaminotriazolo[4,5-d]pyrimidin-3-yl)propane-1,2-diol
CID 513272
8-(2,4-difluorophenyl)-9-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethyl]purine-2,6-diamine
CID 154716599
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
9-[3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 67642946
9-[(2S)-3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 68817309
4-amino-1-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]-6-methyl-1,3,5-triazin-2-one;4-amino-1-[(2R)-2-hydroxybutyl]-6-methyl-1,3,5-triazin-2-one;[(2S)-1-(4-amino-2-methyl-6-oxo-1,3,5-triazin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 91321689
3-(2,6-diaminopurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
CID 19795209
6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-5-iodopyrimidine-2,4-diamine
CID 11225264
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
5-cyclopropyl-6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]pyrimidine-2,4-diamine
CID 11474712
6-chloro-9-[2-[di(propan-2-yl)phosphanylmethoxy]-3-fluoropropyl]purin-2-amine
CID 57062350

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine (CID 10811258) is 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine is CC(C)OP(=O)(CO[C@H](CF)Cn1nnc2c(N)nc(N)nc21)OC(C)C.
What is the InChIKey of 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is SICVSXKLZLMWKZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H25FN7O4P/c1-8(2)25-27(23,26-9(3)4)7-24-10(5-15)6-22-13-11(20-21-22)12(16)18-14(17)19-13/h8-10H,5-7H2,1-4H3,(H4,16,17,18,19)/t10-/m1/s1.
What are the key properties of 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine?
3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 405.37 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl]triazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 10811258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).