2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C22H29N9O12P2S — CID 166011453

About 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 166011453) has the molecular formula C22H29N9O12P2S and a molecular weight of 705.54 g/mol. Its IUPAC name is 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 166011453
• Molecular Formula: C22H29N9O12P2S
• Molecular Weight: 705.54 g/mol
• Exact Mass: 705.11
• IUPAC Name: 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: NC1=NC(N)c2ccn([C@@H]3O[C@@H]4COP(O)(=S)OC5[C@@H](O)[C@@H](COP(=O)(O)OC4[C@@H]3O)O[C@H]5n3ccc4c(=O)[nH]c(N)nc43)c2N1
• InChI: InChI=1S/C22H29N9O12P2S/c23-15-7-1-3-30(16(7)27-21(24)26-15)19-12(33)13-10(41-19)6-39-45(37,46)43-14-11(32)9(5-38-44(35,36)42-13)40-20(14)31-4-2-8-17(31)28-22(25)29-18(8)34/h1-4,9-15,19-20,32-33H,5-6,23H2,(H,35,36)(H,37,46)(H3,24,26,27)(H3,25,28,29,34)/t9-,10-,11+,12+,13?,14?,15?,19-,20-,45?/m1/s1
• InChIKey: LAJTUKCIFPIRBL-IDBXARSASA-N
• XLogP: -1.84
• TPSA: 311.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.54
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 166011453) is 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is NC1=NC(N)c2ccn([C@@H]3O[C@@H]4COP(O)(=S)OC5[C@@H](O)[C@@H](COP(=O)(O)OC4[C@@H]3O)O[C@H]5n3ccc4c(=O)[nH]c(N)nc43)c2N1.

What is the InChIKey of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is LAJTUKCIFPIRBL-IDBXARSASA-N. The full InChI is InChI=1S/C22H29N9O12P2S/c23-15-7-1-3-30(16(7)27-21(24)26-15)19-12(33)13-10(41-19)6-39-45(37,46)43-14-11(32)9(5-38-44(35,36)42-13)40-20(14)31-4-2-8-17(31)28-22(25)29-18(8)34/h1-4,9-15,19-20,32-33H,5-6,23H2,(H,35,36)(H,37,46)(H3,24,26,27)(H3,25,28,29,34)/t9-,10-,11+,12+,13?,14?,15?,19-,20-,45?/m1/s1.

What are the key properties of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 705.54 g/mol, XLogP of -1.84, 2 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(6R,8R,9S,15R,17R,18S)-8-(2,4-diamino-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrahydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166011453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).