(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane

C32H61IN4O20S13 — CID 160629009

IUPAC(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.S=S(=S)(S)S(=S)(=S)S(=S)(=S)S(=S)(=S)I
InChIInChI=1S/4C8H15NO5.HIS13/c4*10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5;1-11(2,3)13(7,8)14(9,10)12(4,5)6/h4*3-8,10-14H,1-2H2;(H,4,5,6)/t3-,4+,5-,6-,7+,8+;3*3-,4+,5-,6-,7-,8-;/m1111./s1
InChIKeyRHRJDUNDTNUADO-BUGUOOOTSA-N
MW1365.62 g/mol
LogP-12.81
Rot. Bonds7

About (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane

(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane (PubChem CID 160629009) has the molecular formula C32H61IN4O20S13 and a molecular weight of 1365.62 g/mol. Its IUPAC name is (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane.

Molecular Properties

Compound Name(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane
PubChem CID160629009
Molecular FormulaC32H61IN4O20S13
Molecular Weight1365.62 g/mol
Exact Mass1363.93
IUPAC Name(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.S=S(=S)(S)S(=S)(=S)S(=S)(=S)S(=S)(=S)I
InChIInChI=1S/4C8H15NO5.HIS13/c4*10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5;1-11(2,3)13(7,8)14(9,10)12(4,5)6/h4*3-8,10-14H,1-2H2;(H,4,5,6)/t3-,4+,5-,6-,7+,8+;3*3-,4+,5-,6-,7-,8-;/m1111./s1
InChIKeyRHRJDUNDTNUADO-BUGUOOOTSA-N
XLogP-12.81
TPSA417.56 Ų
H-Bond Donors21
H-Bond Acceptors32
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.62
LogP ≤ 5-12.81
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,6R,7S,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171345019
(3S,4R,5S,6S,7S)-7-(hydroxymethyl)-6-methoxy-1-azabicyclo[3.2.0]heptane-3,4-diol
CID 102127448
(1R,2R,3R,7S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 16760066
(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 14164816
(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 10774503
(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11303686
(3S,6S,7S,8R,8aS)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 10703323
(1R,2R,3S,6S,7S,8S)-3-(hydroxymethyl)-6-[[(2S)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 71032624
(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol
CID 171346542
5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 85416185
(2S,3S,4S)-1,2-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67860397
2-(hydroxymethyl)-1-(2-sulfanyloxyethyl)piperidine-3,4,5-triol
CID 123186070

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane?
The IUPAC name of (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane (CID 160629009) is (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane.
What is the SMILES notation for (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane?
The canonical SMILES for (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane is OC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21.S=S(=S)(S)S(=S)(=S)S(=S)(=S)S(=S)(=S)I.
What is the InChIKey of (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane?
The InChIKey is RHRJDUNDTNUADO-BUGUOOOTSA-N. The full InChI is InChI=1S/4C8H15NO5.HIS13/c4*10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5;1-11(2,3)13(7,8)14(9,10)12(4,5)6/h4*3-8,10-14H,1-2H2;(H,4,5,6)/t3-,4+,5-,6-,7+,8+;3*3-,4+,5-,6-,7-,8-;/m1111./s1.
What are the key properties of (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane?
(1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane has a molecular weight of 1365.62 g/mol, XLogP of -12.81, 7 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol;tris((1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol);iodo-bis(sulfanylidene)-sulfanylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane is sourced from PubChem (CID 160629009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).