2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione

C16H23N3O5S2 — CID 90392986

IUPAC2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione
SMILESCCOc1nc(N)nc2c1SC(=S)CCC2C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N3O5S2/c1-2-23-15-14-11(18-16(17)19-15)7(3-4-10(25)26-14)5-8-12(21)13(22)9(6-20)24-8/h7-9,12-13,20-22H,2-6H2,1H3,(H2,17,18,19)/t7?,8-,9+,12-,13+/m0/s1
InChIKeyCZBUJEXTQGJELJ-RPLCLQMISA-N
MW401.51 g/mol
LogP0.63
Rot. Bonds5

About 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione

2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione (PubChem CID 90392986) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione.

Molecular Properties

Compound Name2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione
PubChem CID90392986
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC Name2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione
SMILESCCOc1nc(N)nc2c1SC(=S)CCC2C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N3O5S2/c1-2-23-15-14-11(18-16(17)19-15)7(3-4-10(25)26-14)5-8-12(21)13(22)9(6-20)24-8/h7-9,12-13,20-22H,2-6H2,1H3,(H2,17,18,19)/t7?,8-,9+,12-,13+/m0/s1
InChIKeyCZBUJEXTQGJELJ-RPLCLQMISA-N
XLogP0.63
TPSA130.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione with MolForge

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Related Compounds

5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 11617448
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 123846486
(2R,5S)-5-ethoxy-2,6-bis(hydroxymethyl)oxane-3,4-diol
CID 174113767
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 91371043
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione?
The IUPAC name of 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione (CID 90392986) is 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione.
What is the SMILES notation for 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione?
The canonical SMILES for 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione is CCOc1nc(N)nc2c1SC(=S)CCC2C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione?
The InChIKey is CZBUJEXTQGJELJ-RPLCLQMISA-N. The full InChI is InChI=1S/C16H23N3O5S2/c1-2-23-15-14-11(18-16(17)19-15)7(3-4-10(25)26-14)5-8-12(21)13(22)9(6-20)24-8/h7-9,12-13,20-22H,2-6H2,1H3,(H2,17,18,19)/t7?,8-,9+,12-,13+/m0/s1.
What are the key properties of 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione?
2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione has a molecular weight of 401.51 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-ethoxy-8,9-dihydro-7H-thiepino[3,2-d]pyrimidine-6-thione is sourced from PubChem (CID 90392986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).