(1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol

C16H21N5O12P2-2 — CID 101134061

About (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol

(1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol (PubChem CID 101134061) has the molecular formula C16H21N5O12P2-2 and a molecular weight of 537.32 g/mol. Its IUPAC name is (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol.

Molecular Properties

• Compound Name: (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol
• PubChem CID: 101134061
• Molecular Formula: C16H21N5O12P2-2
• Molecular Weight: 537.32 g/mol
• Exact Mass: 537.07
• IUPAC Name: (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol
• SMILES: O=P1([O-])OC[C@H]2C[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](COP(=O)([O-])O1)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C16H23N5O12P2/c22-10-6-1-7(11(10)23)20-14-9-15(18-4-17-14)21(5-19-9)16-13(25)12(24)8(32-16)3-31-35(28,29)33-34(26,27)30-2-6/h4-8,10-13,16,22-25H,1-3H2,(H,26,27)(H,28,29)(H,17,18,20)/p-2/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
• InChIKey: SOFNUDPQSOTFAM-KHIQETQXSA-L
• XLogP: -3.03
• TPSA: 253.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.32
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol?

The IUPAC name of (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol (CID 101134061) is (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol.

What is the SMILES notation for (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol?

The canonical SMILES for (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol is O=P1([O-])OC[C@H]2C[C@@H](Nc3ncnc4c3ncn4[C@@H]3O[C@H](COP(=O)([O-])O1)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O.

What is the InChIKey of (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol?

The InChIKey is SOFNUDPQSOTFAM-KHIQETQXSA-L. The full InChI is InChI=1S/C16H23N5O12P2/c22-10-6-1-7(11(10)23)20-14-9-15(18-4-17-14)21(5-19-9)16-13(25)12(24)8(32-16)3-31-35(28,29)33-34(26,27)30-2-6/h4-8,10-13,16,22-25H,1-3H2,(H,26,27)(H,28,29)(H,17,18,20)/p-2/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1.

What are the key properties of (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol?

(1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol has a molecular weight of 537.32 g/mol, XLogP of -3.03, 0 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12R,13S,14R,15R,23R,24S,25R)-18,20-dioxido-18,20-dioxo-17,19,21,26-tetraoxa-2,4,7,9,11-pentaza-18λ5,20λ5-diphosphapentacyclo[21.2.1.112,15.02,6.05,10]heptacosa-3,5(10),6,8-tetraene-13,14,24,25-tetrol is sourced from PubChem (CID 101134061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).