2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C23H28N10O11P2 — CID 163813741

About 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 163813741) has the molecular formula C23H28N10O11P2 and a molecular weight of 682.48 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 163813741
• Molecular Formula: C23H28N10O11P2
• Molecular Weight: 682.48 g/mol
• Exact Mass: 682.14
• IUPAC Name: 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: C=C1[C@H]2OP(=O)(O)OC[C@H]3OC(Cn4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(C)(=O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C23H28N10O11P2/c1-9-11-4-39-45(2,36)43-17-12(41-10(15(17)34)3-32-7-28-13-18(24)26-6-27-19(13)32)5-40-46(37,38)44-16(9)22(42-11)33-8-29-14-20(33)30-23(25)31-21(14)35/h6-8,10-12,15-17,22,34H,1,3-5H2,2H3,(H,37,38)(H2,24,26,27)(H3,25,30,31,35)/t10?,11-,12-,15+,16-,17-,22-,45?/m1/s1
• InChIKey: NPNMKJSTJKKAQC-LHWPIJEESA-N
• XLogP: -0.55
• TPSA: 289.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.48
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 163813741) is 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is C=C1[C@H]2OP(=O)(O)OC[C@H]3OC(Cn4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(C)(=O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is NPNMKJSTJKKAQC-LHWPIJEESA-N. The full InChI is InChI=1S/C23H28N10O11P2/c1-9-11-4-39-45(2,36)43-17-12(41-10(15(17)34)3-32-7-28-13-18(24)26-6-27-19(13)32)5-40-46(37,38)44-16(9)22(42-11)33-8-29-14-20(33)30-23(25)31-21(14)35/h6-8,10-12,15-17,22,34H,1,3-5H2,2H3,(H,37,38)(H2,24,26,27)(H3,25,30,31,35)/t10?,11-,12-,15+,16-,17-,22-,45?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 682.48 g/mol, XLogP of -0.55, 3 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,9S,10S,15S,17R)-8-[(6-aminopurin-9-yl)methyl]-3,9-dihydroxy-12-methyl-18-methylidene-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 163813741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).