CID 67616180

C21H32N5O7Si — CID 67616180

IUPAC—
SMILESCOc1nc(N)nc2c1ncn2[C@@]1([Si](C)C)O[C@H](COC(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H32N5O7Si/c1-11(27)31-15-13(9-30-20(3,4)5)33-21(34(7)8,16(15)32-12(2)28)26-10-23-14-17(26)24-19(22)25-18(14)29-6/h10,13,15-16H,9H2,1-8H3,(H2,22,24,25)/t13-,15-,16+,21-/m1/s1
InChIKeyMMHSGMUWURNTKZ-IDZOXIJSSA-N
MW494.60 g/mol
LogP1.44
Rot. Bonds7

About CID 67616180

CID 67616180 (PubChem CID 67616180) has the molecular formula C21H32N5O7Si and a molecular weight of 494.60 g/mol.

Molecular Properties

Compound NameCID 67616180
PubChem CID67616180
Molecular FormulaC21H32N5O7Si
Molecular Weight494.60 g/mol
Exact Mass494.21
IUPAC Name—
SMILESCOc1nc(N)nc2c1ncn2[C@@]1([Si](C)C)O[C@H](COC(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H32N5O7Si/c1-11(27)31-15-13(9-30-20(3,4)5)33-21(34(7)8,16(15)32-12(2)28)26-10-23-14-17(26)24-19(22)25-18(14)29-6/h10,13,15-16H,9H2,1-8H3,(H2,22,24,25)/t13-,15-,16+,21-/m1/s1
InChIKeyMMHSGMUWURNTKZ-IDZOXIJSSA-N
XLogP1.44
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 140693358
[5-(2-amino-6-methoxypurin-9-yl)-5-ethynyloxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164882129
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
[(2R,3S,4S)-5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-deuterio-2,2-dimethylpropanoate
CID 139791374
9-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-6-methoxypurin-2-amine
CID 19813631
[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031381
[(2S,5R)-5-(2-amino-6-methoxypurin-9-yl)oxyoxolan-2-yl]methanol
CID 57250206
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
[(5R)-5-(2-amino-6-ethoxypurin-9-yl)-5-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 164882383
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338

Frequently Asked Questions

What is the IUPAC name of CID 67616180?
The IUPAC name of CID 67616180 (CID 67616180) is not available.
What is the SMILES notation for CID 67616180?
The canonical SMILES for CID 67616180 is COc1nc(N)nc2c1ncn2[C@@]1([Si](C)C)O[C@H](COC(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of CID 67616180?
The InChIKey is MMHSGMUWURNTKZ-IDZOXIJSSA-N. The full InChI is InChI=1S/C21H32N5O7Si/c1-11(27)31-15-13(9-30-20(3,4)5)33-21(34(7)8,16(15)32-12(2)28)26-10-23-14-17(26)24-19(22)25-18(14)29-6/h10,13,15-16H,9H2,1-8H3,(H2,22,24,25)/t13-,15-,16+,21-/m1/s1.
What are the key properties of CID 67616180?
CID 67616180 has a molecular weight of 494.60 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67616180 is sourced from PubChem (CID 67616180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).