CID 174755300

C15H24N6O6Se2 — CID 174755300

IUPAC—
SMILESC[Se]CCC(N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Se]
InChIInChI=1S/C10H13N5O4.C5H11NO2Se.Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-9-3-2-4(6)5(7)8;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8);/t4-,6-,7-,10-;;/m1../s1
InChIKeyCSUUCUKRRVPAOQ-IDIVVRGQSA-N
MW542.31 g/mol
LogP-2.40
Rot. Bonds6

About CID 174755300

CID 174755300 (PubChem CID 174755300) has the molecular formula C15H24N6O6Se2 and a molecular weight of 542.31 g/mol.

Molecular Properties

Compound NameCID 174755300
PubChem CID174755300
Molecular FormulaC15H24N6O6Se2
Molecular Weight542.31 g/mol
Exact Mass544.01
IUPAC Name—
SMILESC[Se]CCC(N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Se]
InChIInChI=1S/C10H13N5O4.C5H11NO2Se.Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-9-3-2-4(6)5(7)8;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8);/t4-,6-,7-,10-;;/m1../s1
InChIKeyCSUUCUKRRVPAOQ-IDIVVRGQSA-N
XLogP-2.40
TPSA202.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.31
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-ethylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174538139
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
CID 175102931
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237

Frequently Asked Questions

What is the IUPAC name of CID 174755300?
The IUPAC name of CID 174755300 (CID 174755300) is not available.
What is the SMILES notation for CID 174755300?
The canonical SMILES for CID 174755300 is C[Se]CCC(N)C(=O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Se].
What is the InChIKey of CID 174755300?
The InChIKey is CSUUCUKRRVPAOQ-IDIVVRGQSA-N. The full InChI is InChI=1S/C10H13N5O4.C5H11NO2Se.Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;1-9-3-2-4(6)5(7)8;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8);/t4-,6-,7-,10-;;/m1../s1.
What are the key properties of CID 174755300?
CID 174755300 has a molecular weight of 542.31 g/mol, XLogP of -2.40, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174755300 is sourced from PubChem (CID 174755300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).