5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H24N10O11P2S — CID 164997718

IUPAC5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

SMILESNc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1

InChIInChI=1S/C20H24N10O11P2S/c21-12-1-2-23-16-7(4-24-29(12)16)8-3-9-10(39-8)5-37-43(35,36)41-15-14(31)11(6-38-42(33,34)40-9)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h1-2,4,8-11,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,36)(H3,22,25,26,32)/t8-,9+,10-,11-,14-,15-,19-/m1/s1

InChIKeyNHLXKUULJJLQGQ-RSQHVXCGSA-N

MW674.49 g/mol

LogP-0.76

Rot. Bonds2

About 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 164997718) has the molecular formula C20H24N10O11P2S and a molecular weight of 674.49 g/mol. Its IUPAC name is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name	5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID	164997718
Molecular Formula	C20H24N10O11P2S
Molecular Weight	674.49 g/mol
Exact Mass	674.08
IUPAC Name	5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILES	Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChI	InChI=1S/C20H24N10O11P2S/c21-12-1-2-23-16-7(4-24-29(12)16)8-3-9-10(39-8)5-37-43(35,36)41-15-14(31)11(6-38-42(33,34)40-9)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h1-2,4,8-11,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,36)(H3,22,25,26,32)/t8-,9+,10-,11-,14-,15-,19-/m1/s1
InChIKey	NHLXKUULJJLQGQ-RSQHVXCGSA-N
XLogP	-0.76
TPSA	299.67 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	2
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.49
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 164997718) is 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4C[C@H](c5cnn6c(N)ccnc56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is NHLXKUULJJLQGQ-RSQHVXCGSA-N. The full InChI is InChI=1S/C20H24N10O11P2S/c21-12-1-2-23-16-7(4-24-29(12)16)8-3-9-10(39-8)5-37-43(35,36)41-15-14(31)11(6-38-42(33,34)40-9)44-19(15)30-17-13(27-28-30)18(32)26-20(22)25-17/h1-2,4,8-11,14-15,19,31H,3,5-6,21H2,(H,33,34)(H,35,36)(H3,22,25,26,32)/t8-,9+,10-,11-,14-,15-,19-/m1/s1.

What are the key properties of 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

Where does this data come from?

All data for 5-amino-3-[(1R,6R,8R,10S,15R,17R,18S)-8-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 164997718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).