2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane

C45H48BCl3N6O10S2 — CID 157161736

IUPAC2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1scc2c(=O)[nH]c(N)nc12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1scc2c(=O)[nH]c(N)nc12.ClB(Cl)Cl
InChIInChI=1S/C33H33N3O5S.C12H15N3O5S.BCl3/c1-33(40-19-24-15-9-4-10-16-24)29(39-18-23-13-7-3-8-14-23)26(20-38-17-22-11-5-2-6-12-22)41-30(33)28-27-25(21-42-28)31(37)36-32(34)35-27;1-12(19)8(17)5(2-16)20-9(12)7-6-4(3-21-7)10(18)15-11(13)14-6;2-1(3)4/h2-16,21,26,29-30H,17-20H2,1H3,(H3,34,35,36,37);3,5,8-9,16-17,19H,2H2,1H3,(H3,13,14,15,18);/t26-,29-,30+,33-;5-,8-,9+,12-;/m11./s1
InChIKeyAMLNESCWEBAOLT-RSPIGLHWSA-N
MW1014.22 g/mol
LogP6.58
Rot. Bonds13

About 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane

2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane (PubChem CID 157161736) has the molecular formula C45H48BCl3N6O10S2 and a molecular weight of 1014.22 g/mol. Its IUPAC name is 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane.

Molecular Properties

Compound Name2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane
PubChem CID157161736
Molecular FormulaC45H48BCl3N6O10S2
Molecular Weight1014.22 g/mol
Exact Mass1012.20
IUPAC Name2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1scc2c(=O)[nH]c(N)nc12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1scc2c(=O)[nH]c(N)nc12.ClB(Cl)Cl
InChIInChI=1S/C33H33N3O5S.C12H15N3O5S.BCl3/c1-33(40-19-24-15-9-4-10-16-24)29(39-18-23-13-7-3-8-14-23)26(20-38-17-22-11-5-2-6-12-22)41-30(33)28-27-25(21-42-28)31(37)36-32(34)35-27;1-12(19)8(17)5(2-16)20-9(12)7-6-4(3-21-7)10(18)15-11(13)14-6;2-1(3)4/h2-16,21,26,29-30H,17-20H2,1H3,(H3,34,35,36,37);3,5,8-9,16-17,19H,2H2,1H3,(H3,13,14,15,18);/t26-,29-,30+,33-;5-,8-,9+,12-;/m11./s1
InChIKeyAMLNESCWEBAOLT-RSPIGLHWSA-N
XLogP6.58
TPSA250.38 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001014.22
LogP ≤ 56.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane with MolForge

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Related Compounds

4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine
CID 59440389
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 58013237
2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 171572641
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 58013249
2,4-dimethoxy-7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 157314412
4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 91333885
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile;trichloroborane
CID 162119782

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane?
The IUPAC name of 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane (CID 157161736) is 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane.
What is the SMILES notation for 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane?
The canonical SMILES for 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1scc2c(=O)[nH]c(N)nc12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1scc2c(=O)[nH]c(N)nc12.ClB(Cl)Cl.
What is the InChIKey of 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane?
The InChIKey is AMLNESCWEBAOLT-RSPIGLHWSA-N. The full InChI is InChI=1S/C33H33N3O5S.C12H15N3O5S.BCl3/c1-33(40-19-24-15-9-4-10-16-24)29(39-18-23-13-7-3-8-14-23)26(20-38-17-22-11-5-2-6-12-22)41-30(33)28-27-25(21-42-28)31(37)36-32(34)35-27;1-12(19)8(17)5(2-16)20-9(12)7-6-4(3-21-7)10(18)15-11(13)14-6;2-1(3)4/h2-16,21,26,29-30H,17-20H2,1H3,(H3,34,35,36,37);3,5,8-9,16-17,19H,2H2,1H3,(H3,13,14,15,18);/t26-,29-,30+,33-;5-,8-,9+,12-;/m11./s1.
What are the key properties of 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane?
2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane has a molecular weight of 1014.22 g/mol, XLogP of 6.58, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3H-thieno[3,4-d]pyrimidin-4-one;trichloroborane is sourced from PubChem (CID 157161736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).