N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C27H35N10O11PS — CID 158603024

About N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 158603024) has the molecular formula C27H35N10O11PS and a molecular weight of 738.68 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 158603024
• Molecular Formula: C27H35N10O11PS
• Molecular Weight: 738.68 g/mol
• Exact Mass: 738.19
• IUPAC Name: N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](CNS(=O)(=O)O[C@@H]2[C@@H]3C)C[C@@H](n2ccc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C27H35N10O11PS/c1-11(2)24(39)34-27-33-23-17(25(40)35-27)31-10-37(23)26-19-12(3)16(46-26)8-45-49(41,42)47-20-13(7-32-50(43,44)48-19)6-15(18(20)38)36-5-4-14-21(28)29-9-30-22(14)36/h4-5,9-13,15-16,18-20,26,32,38H,6-8H2,1-3H3,(H,41,42)(H2,28,29,30)(H2,33,34,35,39,40)/t12-,13-,15-,16-,18+,19-,20-,26-/m1/s1
• InChIKey: HVWJUVYBNDQJLY-SQSYDPKJSA-N
• XLogP: -0.07
• TPSA: 290.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.68
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 158603024) is N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](CNS(=O)(=O)O[C@@H]2[C@@H]3C)C[C@@H](n2ccc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is HVWJUVYBNDQJLY-SQSYDPKJSA-N. The full InChI is InChI=1S/C27H35N10O11PS/c1-11(2)24(39)34-27-33-23-17(25(40)35-27)31-10-37(23)26-19-12(3)16(46-26)8-45-49(41,42)47-20-13(7-32-50(43,44)48-19)6-15(18(20)38)36-5-4-14-21(28)29-9-30-22(14)36/h4-5,9-13,15-16,18-20,26,32,38H,6-8H2,1-3H3,(H,41,42)(H2,28,29,30)(H2,33,34,35,39,40)/t12-,13-,15-,16-,18+,19-,20-,26-/m1/s1.

What are the key properties of N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 738.68 g/mol, XLogP of -0.07, 4 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-9,12-dihydroxy-18-methyl-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 158603024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).