2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C20H30N8O9P2S2 — CID 166637180

IUPAC2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
SMILESNC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Nc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)C2N1
InChIInChI=1S/C20H30N8O9P2S2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(35-19)6-34-38(31,40)36-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-33-39(32,41)37-16/h1-2,7-12,14-17,19-20,26,29H,3-6,21H2,(H,27,30)(H,31,40)(H,32,41)(H,22,23,25)/t9-,10-,11+,12-,14?,15-,16-,17?,19-,20?,38?,39?/m1/s1
InChIKeyRUWJWIWJQLBOKU-AHLDMAMPSA-N
MW652.59 g/mol
LogP-1.17
Rot. Bonds3

About 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 166637180) has the molecular formula C20H30N8O9P2S2 and a molecular weight of 652.59 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
PubChem CID166637180
Molecular FormulaC20H30N8O9P2S2
Molecular Weight652.59 g/mol
Exact Mass652.11
IUPAC Name2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
SMILESNC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Nc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)C2N1
InChIInChI=1S/C20H30N8O9P2S2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(35-19)6-34-38(31,40)36-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-33-39(32,41)37-16/h1-2,7-12,14-17,19-20,26,29H,3-6,21H2,(H,27,30)(H,31,40)(H,32,41)(H,22,23,25)/t9-,10-,11+,12-,14?,15-,16-,17?,19-,20?,38?,39?/m1/s1
InChIKeyRUWJWIWJQLBOKU-AHLDMAMPSA-N
XLogP-1.17
TPSA224.24 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.59
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 166637180) is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is NC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Nc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)C2N1.
What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The InChIKey is RUWJWIWJQLBOKU-AHLDMAMPSA-N. The full InChI is InChI=1S/C20H30N8O9P2S2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(35-19)6-34-38(31,40)36-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-33-39(32,41)37-16/h1-2,7-12,14-17,19-20,26,29H,3-6,21H2,(H,27,30)(H,31,40)(H,32,41)(H,22,23,25)/t9-,10-,11+,12-,14?,15-,16-,17?,19-,20?,38?,39?/m1/s1.
What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 652.59 g/mol, XLogP of -1.17, 3 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 166637180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).