3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate

C14H21N4O11P — CID 11730103

IUPAC3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate
SMILESO=c1[nH]c(=O)c2nc(CCCOP(=O)(O)O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2[nH]1
InChIInChI=1S/C14H21N4O11P/c19-5-8(21)10(22)7(20)4-18-11-9(12(23)17-14(25)16-11)15-6(13(18)24)2-1-3-29-30(26,27)28/h7-8,10,19-22H,1-5H2,(H2,26,27,28)(H2,16,17,23,25)/t7-,8+,10-/m0/s1
InChIKeyURBYNSQKZFYCOM-XKSSXDPKSA-N
MW452.31 g/mol
LogP-4.11
Rot. Bonds10

About 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate

3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate (PubChem CID 11730103) has the molecular formula C14H21N4O11P and a molecular weight of 452.31 g/mol. Its IUPAC name is 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate
PubChem CID11730103
Molecular FormulaC14H21N4O11P
Molecular Weight452.31 g/mol
Exact Mass452.09
IUPAC Name3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate
SMILESO=c1[nH]c(=O)c2nc(CCCOP(=O)(O)O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2[nH]1
InChIInChI=1S/C14H21N4O11P/c19-5-8(21)10(22)7(20)4-18-11-9(12(23)17-14(25)16-11)15-6(13(18)24)2-1-3-29-30(26,27)28/h7-8,10,19-22H,1-5H2,(H2,26,27,28)(H2,16,17,23,25)/t7-,8+,10-/m0/s1
InChIKeyURBYNSQKZFYCOM-XKSSXDPKSA-N
XLogP-4.11
TPSA248.29 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.31
LogP ≤ 5-4.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate?
The IUPAC name of 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate (CID 11730103) is 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate?
The canonical SMILES for 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate is O=c1[nH]c(=O)c2nc(CCCOP(=O)(O)O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2[nH]1.
What is the InChIKey of 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate?
The InChIKey is URBYNSQKZFYCOM-XKSSXDPKSA-N. The full InChI is InChI=1S/C14H21N4O11P/c19-5-8(21)10(22)7(20)4-18-11-9(12(23)17-14(25)16-11)15-6(13(18)24)2-1-3-29-30(26,27)28/h7-8,10,19-22H,1-5H2,(H2,26,27,28)(H2,16,17,23,25)/t7-,8+,10-/m0/s1.
What are the key properties of 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate?
3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate has a molecular weight of 452.31 g/mol, XLogP of -4.11, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate is sourced from PubChem (CID 11730103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).