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

C21H29N9O9P2S2 — CID 166637182

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

4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 166637182) has the molecular formula C21H29N9O9P2S2 and a molecular weight of 677.60 g/mol. Its IUPAC name is 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 166637182
• Molecular Formula: C21H29N9O9P2S2
• Molecular Weight: 677.60 g/mol
• Exact Mass: 677.10
• IUPAC Name: 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cncnc1N[C@@H]1C[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2C1)O[C@H]3N1C=NC2C(=O)NC(N)NC21
• InChI: InChI=1S/C21H29N9O9P2S2/c22-3-10-4-24-7-25-17(10)27-11-1-9-5-35-41(34,43)39-16-15(31)13(6-36-40(33,42)38-12(9)2-11)37-20(16)30-8-26-14-18(30)28-21(23)29-19(14)32/h4,7-9,11-16,18,20-21,28,31H,1-2,5-6,23H2,(H,29,32)(H,33,42)(H,34,43)(H,24,25,27)/t9-,11-,12+,13-,14?,15-,16-,18?,20-,21?,40?,41?/m1/s1
• InChIKey: MAGLVLBONXEBNI-FYTFILCUSA-N
• XLogP: -1.30
• TPSA: 248.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile (CID 166637182) is 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile is N#Cc1cncnc1N[C@@H]1C[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2C1)O[C@H]3N1C=NC2C(=O)NC(N)NC21.

What is the InChIKey of 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile?

The InChIKey is MAGLVLBONXEBNI-FYTFILCUSA-N. The full InChI is InChI=1S/C21H29N9O9P2S2/c22-3-10-4-24-7-25-17(10)27-11-1-9-5-35-41(34,43)39-16-15(31)13(6-36-40(33,42)38-12(9)2-11)37-20(16)30-8-26-14-18(30)28-21(23)29-19(14)32/h4,7-9,11-16,18,20-21,28,31H,1-2,5-6,23H2,(H,29,32)(H,33,42)(H,34,43)(H,24,25,27)/t9-,11-,12+,13-,14?,15-,16-,18?,20-,21?,40?,41?/m1/s1.

What are the key properties of 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile?

4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 677.60 g/mol, XLogP of -1.30, 3 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,6R,8R,10S,15R,17R,18R)-17-(2-amino-6-oxo-2,3,4,5-tetrahydro-1H-purin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166637182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).