2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

C21H25N10O10P — CID 137123161

About 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (PubChem CID 137123161) has the molecular formula C21H25N10O10P and a molecular weight of 608.47 g/mol. Its IUPAC name is 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• PubChem CID: 137123161
• Molecular Formula: C21H25N10O10P
• Molecular Weight: 608.47 g/mol
• Exact Mass: 608.15
• IUPAC Name: 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC3OCC[C@@H]4[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)OC(C2N=Nc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C21H25N10O10P/c22-16-10-8(24-4-25-16)9(29-30-10)14-12(32)6-1-2-37-20-13(33)15(41-42(35,36)38-3-7(6)39-14)19(40-20)31-5-26-11-17(31)27-21(23)28-18(11)34/h4-7,9,12-15,19-20,32-33H,1-3H2,(H,35,36)(H2,22,24,25)(H3,23,27,28,34)/t6-,7-,9?,12-,13+,14?,15-,19-,20?/m1/s1
• InChIKey: OAXPAWIJYMXFKH-YJIYOHRBSA-N
• XLogP: -1.20
• TPSA: 290.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (CID 137123161) is 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC3OCC[C@@H]4[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)OC(C2N=Nc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The InChIKey is OAXPAWIJYMXFKH-YJIYOHRBSA-N. The full InChI is InChI=1S/C21H25N10O10P/c22-16-10-8(24-4-25-16)9(29-30-10)14-12(32)6-1-2-37-20-13(33)15(41-42(35,36)38-3-7(6)39-14)19(40-20)31-5-26-11-17(31)27-21(23)28-18(11)34/h4-7,9,12-15,19-20,32-33H,1-3H2,(H,35,36)(H2,22,24,25)(H3,23,27,28,34)/t6-,7-,9?,12-,13+,14?,15-,19-,20?/m1/s1.

What are the key properties of 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one has a molecular weight of 608.47 g/mol, XLogP of -1.20, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(5S,6R,9S,14R,15R,17S)-7-(7-amino-3H-pyrazolo[4,3-d]pyrimidin-3-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is sourced from PubChem (CID 137123161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).