tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate

C40H62N16O27S4 — CID 139049553

IUPACtetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate
SMILESNc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.O.O.O.O.O.O.O
InChIInChI=1S/4C10H12N4O5S.7H2O/c4*11-9-4-3(12-10(18)13-9)8(20-14-4)7-6(17)5(16)2(1-15)19-7;;;;;;;/h4*2,5-7,15-17H,1H2,(H3,11,12,13,18);7*1H2/t4*2-,5-,6-,7-;;;;;;;/m1111......./s1
InChIKeyULWJJCTVBUJCJD-FPUXLOGNSA-N
MW1327.29 g/mol
LogP-13.31
Rot. Bonds8

About tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate

tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate (PubChem CID 139049553) has the molecular formula C40H62N16O27S4 and a molecular weight of 1327.29 g/mol. Its IUPAC name is tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate.

Molecular Properties

Compound Nametetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate
PubChem CID139049553
Molecular FormulaC40H62N16O27S4
Molecular Weight1327.29 g/mol
Exact Mass1326.29
IUPAC Nametetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate
SMILESNc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.O.O.O.O.O.O.O
InChIInChI=1S/4C10H12N4O5S.7H2O/c4*11-9-4-3(12-10(18)13-9)8(20-14-4)7-6(17)5(16)2(1-15)19-7;;;;;;;/h4*2,5-7,15-17H,1H2,(H3,11,12,13,18);7*1H2/t4*2-,5-,6-,7-;;;;;;;/m1111......./s1
InChIKeyULWJJCTVBUJCJD-FPUXLOGNSA-N
XLogP-13.31
TPSA838.82 Ų
H-Bond Donors20
H-Bond Acceptors36
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.29
LogP ≤ 5-13.31
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1036

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Related Compounds

4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
CID 135993856
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
(2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[3,4-c]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11010914
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-indol-2-yl)oxolane-3,4-diol
CID 11736785
6,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 125495891
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]thiophene-3-carboxamide
CID 10038171
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
2-amino-8-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6-thione
CID 22865606

Frequently Asked Questions

What is the IUPAC name of tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate?
The IUPAC name of tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate (CID 139049553) is tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate.
What is the SMILES notation for tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate?
The canonical SMILES for tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate is Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.Nc1nc(=O)[nH]c2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)snc12.O.O.O.O.O.O.O.
What is the InChIKey of tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate?
The InChIKey is ULWJJCTVBUJCJD-FPUXLOGNSA-N. The full InChI is InChI=1S/4C10H12N4O5S.7H2O/c4*11-9-4-3(12-10(18)13-9)8(20-14-4)7-6(17)5(16)2(1-15)19-7;;;;;;;/h4*2,5-7,15-17H,1H2,(H3,11,12,13,18);7*1H2/t4*2-,5-,6-,7-;;;;;;;/m1111......./s1.
What are the key properties of tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate?
tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate has a molecular weight of 1327.29 g/mol, XLogP of -13.31, 8 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(7-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,2]thiazolo[4,3-d]pyrimidin-5-one);heptahydrate is sourced from PubChem (CID 139049553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).