(4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

C17H32N6O7S — CID 118442676

IUPAC(4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
SMILESCS(=O)(=O)C1CCC(C(O)O[C@H]2CN3C(N)=N[C@@H](CO)C4NC(N)NC43C2(O)O)CC1
InChIInChI=1S/C17H32N6O7S/c1-31(28,29)9-4-2-8(3-5-9)13(25)30-11-6-23-15(19)20-10(7-24)12-16(23,17(11,26)27)22-14(18)21-12/h8-14,21-22,24-27H,2-7,18H2,1H3,(H2,19,20)/t8?,9?,10-,11-,12?,13?,14?,16?/m0/s1
InChIKeyYMAHPZJAEBCSFU-FMZHKRSUSA-N
MW464.55 g/mol
LogP-4.52
Rot. Bonds5

About (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

(4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (PubChem CID 118442676) has the molecular formula C17H32N6O7S and a molecular weight of 464.55 g/mol. Its IUPAC name is (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.

Molecular Properties

Compound Name(4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
PubChem CID118442676
Molecular FormulaC17H32N6O7S
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name(4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
SMILESCS(=O)(=O)C1CCC(C(O)O[C@H]2CN3C(N)=N[C@@H](CO)C4NC(N)NC43C2(O)O)CC1
InChIInChI=1S/C17H32N6O7S/c1-31(28,29)9-4-2-8(3-5-9)13(25)30-11-6-23-15(19)20-10(7-24)12-16(23,17(11,26)27)22-14(18)21-12/h8-14,21-22,24-27H,2-7,18H2,1H3,(H2,19,20)/t8?,9?,10-,11-,12?,13?,14?,16?/m0/s1
InChIKeyYMAHPZJAEBCSFU-FMZHKRSUSA-N
XLogP-4.52
TPSA215.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.55
LogP ≤ 5-4.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?
The IUPAC name of (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol (CID 118442676) is (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol.
What is the SMILES notation for (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?
The canonical SMILES for (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is CS(=O)(=O)C1CCC(C(O)O[C@H]2CN3C(N)=N[C@@H](CO)C4NC(N)NC43C2(O)O)CC1.
What is the InChIKey of (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?
The InChIKey is YMAHPZJAEBCSFU-FMZHKRSUSA-N. The full InChI is InChI=1S/C17H32N6O7S/c1-31(28,29)9-4-2-8(3-5-9)13(25)30-11-6-23-15(19)20-10(7-24)12-16(23,17(11,26)27)22-14(18)21-12/h8-14,21-22,24-27H,2-7,18H2,1H3,(H2,19,20)/t8?,9?,10-,11-,12?,13?,14?,16?/m0/s1.
What are the key properties of (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol?
(4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol has a molecular weight of 464.55 g/mol, XLogP of -4.52, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S)-2,6-diamino-4-(hydroxymethyl)-9-[hydroxy-(4-methylsulfonylcyclohexyl)methoxy]-2,3,3a,4,8,9-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol is sourced from PubChem (CID 118442676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).