2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)

C30H39N7O14S2 — CID 90661568

IUPAC2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1.CCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1.Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C10H13N5O4.2C10H13NO5S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;2*1-3-16-10(12)11-8-4-6-9(7-5-8)17(13,14)15-2/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2*4-7H,3H2,1-2H3,(H,11,12)
InChIKeyXXVLDVJZYROOGX-UHFFFAOYSA-N
MW785.81 g/mol
LogP1.20
Rot. Bonds10

About 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)

2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate) (PubChem CID 90661568) has the molecular formula C30H39N7O14S2 and a molecular weight of 785.81 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate).

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)
PubChem CID90661568
Molecular FormulaC30H39N7O14S2
Molecular Weight785.81 g/mol
Exact Mass785.20
IUPAC Name2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1.CCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1.Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C10H13N5O4.2C10H13NO5S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;2*1-3-16-10(12)11-8-4-6-9(7-5-8)17(13,14)15-2/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2*4-7H,3H2,1-2H3,(H,11,12)
InChIKeyXXVLDVJZYROOGX-UHFFFAOYSA-N
XLogP1.20
TPSA302.94 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.81
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate) with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate) (CID 90661568) is 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate).
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate) is CCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1.CCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1.Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)?
The InChIKey is XXVLDVJZYROOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4.2C10H13NO5S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;2*1-3-16-10(12)11-8-4-6-9(7-5-8)17(13,14)15-2/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2*4-7H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)?
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate) has a molecular weight of 785.81 g/mol, XLogP of 1.20, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate) is sourced from PubChem (CID 90661568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).