[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate

C22H28N7O13PS — CID 118521429

About [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate (PubChem CID 118521429) has the molecular formula C22H28N7O13PS and a molecular weight of 661.54 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate
• PubChem CID: 118521429
• Molecular Formula: C22H28N7O13PS
• Molecular Weight: 661.54 g/mol
• Exact Mass: 661.12
• IUPAC Name: [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate
• SMILES: CO[C@@H]1C(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O)SCOC(=O)O
• InChI: InChI=1S/C22H28N7O13PS/c1-37-17-16(11(5-30)41-20(17)28-3-2-13(32)27-21(28)33)42-43(36,44-9-38-22(34)35)39-6-12-10(31)4-14(40-12)29-8-26-15-18(23)24-7-25-19(15)29/h2-3,7-8,10-12,14,16-17,20,30-31H,4-6,9H2,1H3,(H,34,35)(H2,23,24,25)(H,27,32,33)/t10-,11-,12-,14-,16+,17+,20?,43+/m1/s1
• InChIKey: VOAXLNQEKVCNBN-MPRSPVIHSA-N
• XLogP: -0.59
• TPSA: 274.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.54
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate?

The IUPAC name of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate (CID 118521429) is [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate.

What is the SMILES notation for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate?

The canonical SMILES for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate is CO[C@@H]1C(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O)SCOC(=O)O.

What is the InChIKey of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate?

The InChIKey is VOAXLNQEKVCNBN-MPRSPVIHSA-N. The full InChI is InChI=1S/C22H28N7O13PS/c1-37-17-16(11(5-30)41-20(17)28-3-2-13(32)27-21(28)33)42-43(36,44-9-38-22(34)35)39-6-12-10(31)4-14(40-12)29-8-26-15-18(23)24-7-25-19(15)29/h2-3,7-8,10-12,14,16-17,20,30-31H,4-6,9H2,1H3,(H,34,35)(H2,23,24,25)(H,27,32,33)/t10-,11-,12-,14-,16+,17+,20?,43+/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate?

[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate has a molecular weight of 661.54 g/mol, XLogP of -0.59, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,4S)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl hydrogen carbonate is sourced from PubChem (CID 118521429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).