(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid

C20H29N7O7S — CID 66856914

IUPAC(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid
SMILESCNCCCNC[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)C(O)C1O.O=S(=O)(O)O
InChIInChI=1S/C20H27N7O3.H2O4S/c1-22-8-5-9-23-10-13-15(28)16(29)20(30-13)27-18(12-6-3-2-4-7-12)26-14-17(21)24-11-25-19(14)27;1-5(2,3)4/h2-4,6-7,11,13,15-16,20,22-23,28-29H,5,8-10H2,1H3,(H2,21,24,25);(H2,1,2,3,4)/t13-,15?,16?,20-;/m1./s1
InChIKeyVGDDISOHTMPSGV-VVMKRROSSA-N
MW511.56 g/mol
LogP-0.76
Rot. Bonds8

About (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid

(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid (PubChem CID 66856914) has the molecular formula C20H29N7O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid.

Molecular Properties

Compound Name(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid
PubChem CID66856914
Molecular FormulaC20H29N7O7S
Molecular Weight511.56 g/mol
Exact Mass511.18
IUPAC Name(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid
SMILESCNCCCNC[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)C(O)C1O.O=S(=O)(O)O
InChIInChI=1S/C20H27N7O3.H2O4S/c1-22-8-5-9-23-10-13-15(28)16(29)20(30-13)27-18(12-6-3-2-4-7-12)26-14-17(21)24-11-25-19(14)27;1-5(2,3)4/h2-4,6-7,11,13,15-16,20,22-23,28-29H,5,8-10H2,1H3,(H2,21,24,25);(H2,1,2,3,4)/t13-,15?,16?,20-;/m1./s1
InChIKeyVGDDISOHTMPSGV-VVMKRROSSA-N
XLogP-0.76
TPSA217.97 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid
CID 25233764
(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-(methylaminomethyl)oxolane-3,4-diol
CID 66855798
(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[[2-(methylamino)ethylamino]methyl]oxolane-3,4-diol
CID 25233766
(2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid
CID 44564195
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol
CID 46876256
(2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate
CID 25181737
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[2-hydroxy-2-[2-(methylamino)ethylamino]ethyl]oxolane-3,4-diol
CID 25181594
(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67456224
ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
CID 25183018
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid?
The IUPAC name of (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid (CID 66856914) is (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid.
What is the SMILES notation for (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid?
The canonical SMILES for (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid is CNCCCNC[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)C(O)C1O.O=S(=O)(O)O.
What is the InChIKey of (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid?
The InChIKey is VGDDISOHTMPSGV-VVMKRROSSA-N. The full InChI is InChI=1S/C20H27N7O3.H2O4S/c1-22-8-5-9-23-10-13-15(28)16(29)20(30-13)27-18(12-6-3-2-4-7-12)26-14-17(21)24-11-25-19(14)27;1-5(2,3)4/h2-4,6-7,11,13,15-16,20,22-23,28-29H,5,8-10H2,1H3,(H2,21,24,25);(H2,1,2,3,4)/t13-,15?,16?,20-;/m1./s1.
What are the key properties of (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid?
(2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid has a molecular weight of 511.56 g/mol, XLogP of -0.76, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-amino-8-phenylpurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol;sulfuric acid is sourced from PubChem (CID 66856914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).